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{
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{
"id": "mp-979418",
"created_at": "2022-09-04T14:40:17.890078Z",
"structure_string": "Sm4 Re6 B12\n1.0\n5.284625 3.403045 0.000000\n-5.284625 3.403045 0.000000\n0.000000 0.130146 7.567596\nSm Re B\n4 6 12\ndirect\n0.441724 0.095194 0.175493 Sm\n0.904806 0.558276 0.324507 Sm\n0.558276 0.904806 0.824507 Sm\n0.095194 0.441724 0.675493 Sm\n0.805481 0.989854 0.412325 Re\n0.010146 0.194519 0.087675 Re\n0.194519 0.010146 0.587675 Re\n0.989854 0.805481 0.912325 Re\n0.414421 0.585579 0.250000 Re\n0.585579 0.414421 0.750000 Re\n0.153182 0.245170 0.368474 B\n0.754830 0.846818 0.131526 B\n0.846818 0.754830 0.631526 B\n0.245170 0.153182 0.868474 B\n0.160051 0.587574 0.020046 B\n0.412426 0.839949 0.479954 B\n0.839949 0.412426 0.979954 B\n0.587574 0.160051 0.520046 B\n0.349839 0.442657 0.965340 B\n0.557343 0.650161 0.534660 B\n0.650161 0.557343 0.034660 B\n0.442657 0.349839 0.465340 B\n",
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"elements": [
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"Re",
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"density": 11.276609595380025,
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"formula_full": "Sm4 Re6 B12",
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"updated_at": "2021-11-28T01:34:52.354000Z",
"spacegroup": 15
},
{
"id": "mp-1022982",
"created_at": "2022-09-04T14:40:17.893750Z",
"structure_string": "Ba2 Mg12 Mn2\n1.0\n5.169863 0.000000 0.000000\n0.000000 6.871127 0.000000\n0.000000 0.000000 11.842283\nBa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.170236 Ba\n0.500000 0.000000 0.670236 Ba\n0.000000 0.222757 0.070988 Mg\n0.000000 0.777243 0.070988 Mg\n0.000000 0.500000 0.833998 Mg\n0.500000 0.232624 0.918424 Mg\n0.500000 0.767376 0.918424 Mg\n0.500000 0.500000 0.661284 Mg\n0.000000 0.722757 0.570988 Mg\n0.000000 0.277243 0.570988 Mg\n0.000000 0.000000 0.333998 Mg\n0.500000 0.732624 0.418424 Mg\n0.500000 0.267376 0.418424 Mg\n0.500000 0.000000 0.161284 Mg\n0.000000 0.500000 0.355659 Mn\n0.000000 0.000000 0.855659 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Mn"
],
"chemical_system": "Ba-Mg-Mn",
"density": 2.6691651963933882,
"density_atomic": 0.03803448472290717,
"volume": 420.67087582663163,
"volume_molar": 15.833370174127857,
"formula_full": "Ba2 Mg12 Mn2",
"formula_reduced": "BaMg6Mn",
"formula_anonymous": "ABC6",
"energy": -37.62345456,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:50.543000Z",
"spacegroup": 38
},
{
"id": "mp-866108",
"created_at": "2022-09-04T14:40:17.896460Z",
"structure_string": "Hf2 Zn6\n1.0\n2.922429 -5.061795 0.000000\n2.922429 5.061795 0.000000\n0.000000 0.000000 4.388718\nHf Zn\n2 6\ndirect\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.159763 0.319525 0.250000 Zn\n0.680475 0.840237 0.250000 Zn\n0.159763 0.840237 0.250000 Zn\n0.840237 0.680475 0.750000 Zn\n0.319525 0.159763 0.750000 Zn\n0.840237 0.159763 0.750000 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Zn"
],
"chemical_system": "Hf-Zn",
"density": 9.584430151207942,
"density_atomic": 0.061613204092591134,
"volume": 129.84229789409676,
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"formula_full": "Hf2 Zn6",
"formula_reduced": "HfZn3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:04.113000Z",
"spacegroup": 194
},
{
"id": "mp-1214480",
"created_at": "2022-09-04T14:40:17.898231Z",
"structure_string": "Ba1 Al3 P2 O14\n1.0\n3.520023 6.102900 0.000000\n-3.520023 6.102900 0.000000\n0.000000 4.178136 6.202999\nBa Al P O\n1 3 2 14\ndirect\n0.151225 0.151225 0.179536 Ba\n0.149948 0.652564 0.682341 Al\n0.652564 0.149948 0.682341 Al\n0.156748 0.156748 0.672022 Al\n0.453397 0.453397 0.286543 P\n0.849028 0.849028 0.075310 P\n0.901941 0.901941 0.601384 O\n0.762817 0.762817 0.323696 O\n0.297621 0.660012 0.377114 O\n0.660012 0.297621 0.377114 O\n0.547181 0.547181 0.041142 O\n0.897950 0.238106 0.606902 O\n0.238106 0.897950 0.606902 O\n0.406028 0.406028 0.754030 O\n0.997020 0.997020 0.995028 O\n0.304639 0.304639 0.367973 O\n0.066209 0.404556 0.757930 O\n0.404556 0.066209 0.757930 O\n0.000796 0.641913 0.985480 O\n0.641913 0.000796 0.985480 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Al",
"P",
"O"
],
"chemical_system": "Al-Ba-O-P",
"density": 3.1415771368549517,
"density_atomic": 0.07504409660365711,
"volume": 266.5099708725835,
"volume_molar": 8.024802792690988,
"formula_full": "Ba1 Al3 P2 O14",
"formula_reduced": "BaAl3(PO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -140.75811897,
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"updated_at": "2021-11-28T01:34:56.510000Z",
"spacegroup": 8
},
{
"id": "mp-1200354",
"created_at": "2022-09-04T14:40:17.900878Z",
"structure_string": "Na8 Sn2 S8 O28\n1.0\n-7.719550 0.000000 3.460192\n-0.536774 0.000000 11.060826\n-3.859775 9.933997 1.730096\nNa Sn S O\n8 2 8 28\ndirect\n0.459339 0.379998 0.727900 Na\n0.187239 0.879998 0.272100 Na\n0.827022 0.503359 0.569888 Na\n0.396910 0.003359 0.430112 Na\n0.229178 0.303256 0.607730 Na\n0.836908 0.803256 0.392270 Na\n0.289342 0.558669 0.097394 Na\n0.386736 0.058669 0.902606 Na\n0.870050 0.334376 0.160934 Sn\n0.030984 0.834376 0.839066 Sn\n0.982903 0.200222 0.444445 S\n0.427348 0.700222 0.555555 S\n0.197005 0.580261 0.425152 S\n0.622157 0.080261 0.574848 S\n0.616822 0.757507 0.064138 S\n0.680960 0.257507 0.935862 S\n0.955101 0.016081 0.062037 S\n0.017137 0.516081 0.937963 S\n0.694413 0.427225 0.802691 O\n0.497104 0.927225 0.197309 O\n0.145040 0.355824 0.865878 O\n0.010918 0.855824 0.134122 O\n0.054010 0.756872 0.037217 O\n0.091227 0.256872 0.962783 O\n0.321727 0.789104 0.681833 O\n0.003560 0.289104 0.318167 O\n0.636518 0.033542 0.443101 O\n0.079620 0.533542 0.556899 O\n0.594125 0.230767 0.552096 O\n0.146221 0.730767 0.447904 O\n0.102484 0.595411 0.323207 O\n0.425691 0.095411 0.676793 O\n0.516748 0.554139 0.590327 O\n0.107075 0.054139 0.409673 O\n0.038636 0.245811 0.537736 O\n0.576372 0.745811 0.462264 O\n0.575306 0.217719 0.881098 O\n0.456404 0.717719 0.118902 O\n0.157893 0.572843 0.852415 O\n0.010308 0.072843 0.147585 O\n0.029095 0.481414 0.076929 O\n0.106025 0.981414 0.923071 O\n0.560079 0.344214 0.056859 O\n0.616938 0.844214 0.943141 O\n0.573280 0.539684 0.870364 O\n0.443644 0.039684 0.129636 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Sn",
"S",
"O"
],
"chemical_system": "Na-O-S-Sn",
"density": 2.2530666747344643,
"density_atomic": 0.055437748141269554,
"volume": 829.7595328507977,
"volume_molar": 10.862888486476843,
"formula_full": "Na8 Sn2 S8 O28",
"formula_reduced": "Na4Sn(S2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -248.46640196,
"energy_per_atom": -5.401443520869566,
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"updated_at": "2021-11-28T01:34:56.904000Z",
"spacegroup": 9
},
{
"id": "mp-1197916",
"created_at": "2022-09-04T14:40:17.907049Z",
"structure_string": "Sr8 Ga8 B8 O32\n1.0\n5.982723 0.000000 0.000000\n0.000000 9.119680 0.000000\n0.000000 0.000000 15.554765\nSr Ga B O\n8 8 8 32\ndirect\n0.502612 0.573906 0.620673 Sr\n0.502612 0.426094 0.379327 Sr\n0.497388 0.926094 0.120673 Sr\n0.497388 0.073906 0.879327 Sr\n0.997001 0.213211 0.021366 Sr\n0.997001 0.786789 0.978634 Sr\n0.002999 0.286789 0.521366 Sr\n0.002999 0.713211 0.478634 Sr\n0.746756 0.461822 0.845554 Ga\n0.746756 0.538178 0.154446 Ga\n0.253244 0.038178 0.345554 Ga\n0.253244 0.961822 0.654446 Ga\n0.247483 0.463552 0.846474 Ga\n0.247483 0.536448 0.153526 Ga\n0.752517 0.036448 0.346474 Ga\n0.752517 0.963552 0.653526 Ga\n0.000233 0.519741 0.686850 B\n0.000233 0.480259 0.313150 B\n0.999767 0.980259 0.186850 B\n0.999767 0.019741 0.813150 B\n0.502340 0.207240 0.575792 B\n0.502340 0.792760 0.424208 B\n0.497660 0.292760 0.075792 B\n0.497660 0.707240 0.924208 B\n0.002933 0.530704 0.599010 O\n0.002933 0.469296 0.400990 O\n0.997067 0.969296 0.099010 O\n0.997067 0.030704 0.900990 O\n0.293794 0.640953 0.905437 O\n0.293794 0.359047 0.094563 O\n0.706206 0.859047 0.405437 O\n0.706206 0.140953 0.594563 O\n0.496487 0.346046 0.853961 O\n0.496487 0.653954 0.146039 O\n0.503513 0.153954 0.353961 O\n0.503513 0.846046 0.646039 O\n0.700425 0.357839 0.098089 O\n0.700425 0.642161 0.901911 O\n0.299575 0.142161 0.598089 O\n0.299575 0.857839 0.401911 O\n0.203142 0.517831 0.731197 O\n0.203142 0.482169 0.268803 O\n0.796858 0.982169 0.231197 O\n0.796858 0.017831 0.768803 O\n0.795391 0.507391 0.729203 O\n0.795391 0.492609 0.270797 O\n0.204609 0.992609 0.229203 O\n0.204609 0.007391 0.770797 O\n0.997040 0.376624 0.891769 O\n0.997040 0.623376 0.108231 O\n0.002960 0.123376 0.391769 O\n0.002960 0.876624 0.608231 O\n0.501000 0.340303 0.534334 O\n0.501000 0.659697 0.465666 O\n0.499000 0.159697 0.034334 O\n0.499000 0.840303 0.965666 O\n",
"nsites": 56,
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"elements": [
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"B",
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],
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"density": 3.63386522839519,
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"volume": 848.6760558127623,
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"formula_full": "Sr8 Ga8 B8 O32",
"formula_reduced": "SrGaBO4",
"formula_anonymous": "ABCD4",
"energy": -411.95648829,
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"updated_at": "2021-11-28T01:34:59.718000Z",
"spacegroup": 18
},
{
"id": "mp-769877",
"created_at": "2022-09-04T14:40:17.909906Z",
"structure_string": "Li7 Nb2 Fe3 O16\n1.0\n5.869639 0.000000 0.000000\n-2.900293 5.197254 0.000000\n-0.101859 -0.213531 9.681522\nLi Nb Fe O\n7 2 3 16\ndirect\n0.826877 0.164588 0.791193 Li\n0.686953 0.354765 0.100244 Li\n0.993357 0.993286 0.001678 Li\n0.995159 0.994352 0.508825 Li\n0.339062 0.165778 0.792573 Li\n0.167006 0.338444 0.286524 Li\n0.338094 0.678599 0.606696 Li\n0.643711 0.289147 0.515392 Nb\n0.330910 0.660538 0.999198 Nb\n0.823658 0.649547 0.782007 Fe\n0.661057 0.823047 0.282305 Fe\n0.168431 0.831276 0.283757 Fe\n0.825607 0.156285 0.404584 O\n0.514761 0.035805 0.646011 O\n0.688436 0.369502 0.889101 O\n0.974322 0.959176 0.697450 O\n0.984549 0.979214 0.193500 O\n0.321382 0.146270 0.402819 O\n0.964526 0.505052 0.653666 O\n0.534692 0.502853 0.657577 O\n0.169120 0.330840 0.929285 O\n0.816843 0.673404 0.396355 O\n0.505750 0.544189 0.161109 O\n0.051289 0.558029 0.158544 O\n0.352391 0.694990 0.386015 O\n0.662812 0.811115 0.901946 O\n0.509507 0.974927 0.162268 O\n0.150037 0.814983 0.901537 O\n",
"nsites": 28,
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"elements": [
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"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 3.6991046819057747,
"density_atomic": 0.09480452373444373,
"volume": 295.344556325504,
"volume_molar": 6.352166038899762,
"formula_full": "Li7 Nb2 Fe3 O16",
"formula_reduced": "Li7Nb2Fe3O16",
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"energy": -194.8681168,
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"spacegroup": 1
},
{
"id": "mp-1173263",
"created_at": "2022-09-04T14:40:17.916412Z",
"structure_string": "Sr8 Mn4 Bi4 Pb4 O24\n1.0\n5.417190 5.511825 0.002539\n-5.417330 5.511962 0.002341\n0.000188 2.761088 12.203466\nSr Mn Bi Pb O\n8 4 4 4 24\ndirect\n0.287243 0.792508 0.347760 Sr\n0.786196 0.293181 0.347824 Sr\n0.706915 0.213932 0.652165 Sr\n0.207566 0.712827 0.652257 Sr\n0.708499 0.716190 0.652700 Sr\n0.209166 0.216775 0.652782 Sr\n0.783150 0.790724 0.347248 Sr\n0.283717 0.291385 0.347274 Sr\n0.496782 0.003328 0.500014 Mn\n0.996756 0.503188 0.500010 Mn\n0.996614 0.003223 0.500014 Mn\n0.496466 0.503181 0.499959 Mn\n0.432401 0.406249 0.869828 Bi\n0.932511 0.906303 0.869643 Bi\n0.093720 0.067505 0.130357 Bi\n0.593778 0.567568 0.130174 Bi\n0.604572 0.089695 0.129604 Pb\n0.104185 0.589810 0.129816 Pb\n0.410269 0.895769 0.870194 Pb\n0.910291 0.395454 0.870378 Pb\n0.749382 0.003860 0.494522 O\n0.249185 0.503789 0.494091 O\n0.496207 0.750776 0.505886 O\n0.996168 0.250568 0.505469 O\n0.244347 0.001633 0.505070 O\n0.744332 0.501542 0.505523 O\n0.498480 0.255648 0.494462 O\n0.998455 0.755625 0.495010 O\n0.531951 0.038005 0.311482 O\n0.030125 0.537923 0.311964 O\n0.462221 0.969940 0.688062 O\n0.962004 0.468065 0.688508 O\n0.930240 0.945502 0.697250 O\n0.430070 0.445530 0.697302 O\n0.554441 0.569895 0.302714 O\n0.054597 0.069748 0.302760 O\n0.860024 0.921019 0.139459 O\n0.359946 0.421220 0.139570 O\n0.578798 0.640065 0.860426 O\n0.078982 0.139983 0.860544 O\n0.660948 0.246750 0.855566 O\n0.161167 0.746601 0.855547 O\n0.253391 0.838850 0.144456 O\n0.753344 0.339070 0.144357 O\n",
"nsites": 44,
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"elements": [
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"Pb",
"O"
],
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"density": 6.766599119464753,
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"volume": 728.7023804063018,
"volume_molar": 9.973518879440489,
"formula_full": "Sr8 Mn4 Bi4 Pb4 O24",
"formula_reduced": "Sr2MnBiPbO6",
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"energy": -300.12090309,
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"spacegroup": 3
},
{
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