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{
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"results": [
{
"id": "mp-1042006",
"created_at": "2022-09-04T14:48:03.217517Z",
"structure_string": "Ca4 Mn4 P8 O28\n1.0\n-0.005692 0.000514 7.288973\n8.694615 6.224432 1.000937\n-3.811346 6.183301 0.636090\nCa Mn P O\n4 4 8 28\ndirect\n0.641572 0.506217 0.197598 Ca\n0.641569 0.006223 0.697640 Ca\n0.358429 0.493787 0.802402 Ca\n0.358424 0.993772 0.302358 Ca\n0.193125 0.692701 0.438545 Mn\n0.806901 0.307294 0.561466 Mn\n0.193052 0.192604 0.938435 Mn\n0.806958 0.807400 0.061562 Mn\n0.120400 0.414997 0.242477 P\n0.120423 0.915003 0.742459 P\n0.879597 0.585008 0.757521 P\n0.879576 0.084995 0.257542 P\n0.620519 0.226154 0.994075 P\n0.620560 0.726167 0.494056 P\n0.379482 0.773845 0.005929 P\n0.379441 0.273836 0.505939 P\n0.917880 0.408934 0.320869 O\n0.917900 0.908943 0.820837 O\n0.082119 0.591066 0.679130 O\n0.082100 0.091050 0.179164 O\n0.204504 0.533374 0.281030 O\n0.204481 0.033391 0.781047 O\n0.795492 0.466630 0.718969 O\n0.795513 0.966607 0.218957 O\n0.148131 0.382231 0.039776 O\n0.148172 0.882227 0.539769 O\n0.851863 0.617772 0.960222 O\n0.851824 0.117775 0.460231 O\n0.448857 0.636116 0.995825 O\n0.448867 0.136103 0.495829 O\n0.551140 0.363883 0.004176 O\n0.551119 0.863897 0.504158 O\n0.465976 0.136699 0.038523 O\n0.466061 0.636689 0.538509 O\n0.534030 0.863297 0.961481 O\n0.533944 0.363312 0.461491 O\n0.767671 0.203350 0.147112 O\n0.767647 0.703376 0.647094 O\n0.232340 0.796650 0.852883 O\n0.232350 0.296632 0.352904 O\n0.275543 0.804282 0.192934 O\n0.275534 0.304288 0.692952 O\n0.724452 0.195712 0.807069 O\n0.724466 0.695708 0.307047 O\n",
"nsites": 44,
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"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.163052223263403,
"density_atomic": 0.07790463063934554,
"volume": 564.7931276857619,
"volume_molar": 7.730144807282525,
"formula_full": "Ca4 Mn4 P8 O28",
"formula_reduced": "CaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.63883666,
"energy_per_atom": -8.037246287727273,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:27.947000Z",
"spacegroup": 2
},
{
"id": "mp-8630",
"created_at": "2022-09-04T14:48:03.728736Z",
"structure_string": "Sb4 Ir4 S4\n1.0\n6.104267 0.000000 0.000000\n0.000000 6.104267 0.000000\n0.000000 0.000000 6.104267\nSb Ir S\n4 4 4\ndirect\n0.376774 0.376774 0.376774 Sb\n0.123226 0.623226 0.876774 Sb\n0.876774 0.123226 0.623226 Sb\n0.623226 0.876774 0.123226 Sb\n0.986540 0.513460 0.486540 Ir\n0.513460 0.486540 0.986540 Ir\n0.486540 0.986540 0.513460 Ir\n0.013460 0.013460 0.013460 Ir\n0.383358 0.116642 0.883358 S\n0.116642 0.883358 0.383358 S\n0.883358 0.383358 0.116642 S\n0.616642 0.616642 0.616642 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Ir",
"S"
],
"chemical_system": "Ir-S-Sb",
"density": 10.105023739742682,
"density_atomic": 0.05275707171230819,
"volume": 227.4576584810792,
"volume_molar": 11.414850302608892,
"formula_full": "Sb4 Ir4 S4",
"formula_reduced": "SbIrS",
"formula_anonymous": "ABC",
"energy": -76.99425261,
"energy_per_atom": -6.416187717500001,
"energy_above_hull": null,
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"energy_uncorrected": -74.21425261,
"band_gap": 1.3963,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.045000Z",
"spacegroup": 198
},
{
"id": "mp-1522952",
"created_at": "2022-09-04T14:47:58.339537Z",
"structure_string": "Na1 Sr1 Pr1 W1 O6\n1.0\n0.000000 -4.079552 -4.079552\n4.079552 0.000000 -4.079552\n4.079552 -4.079552 -0.000000\nNa Sr Pr W O\n1 1 1 1 6\ndirect\n0.000000 0.000000 -0.000000 Na\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 W\n0.736893 0.263107 0.263107 O\n0.263107 0.736893 0.736893 O\n0.736893 0.263107 0.736893 O\n0.263107 0.736893 0.263107 O\n0.736893 0.736893 0.263107 O\n0.263107 0.263107 0.736893 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Pr",
"W",
"O"
],
"chemical_system": "Na-O-Pr-Sr-W",
"density": 6.49778726570055,
"density_atomic": 0.07364318865559302,
"volume": 135.78988338985405,
"volume_molar": 8.177457915576872,
"formula_full": "Na1 Sr1 Pr1 W1 O6",
"formula_reduced": "NaSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.68312346,
"energy_per_atom": -7.768312346,
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"updated_at": "2021-11-28T01:38:28.028000Z",
"spacegroup": 216
},
{
"id": "mp-831263",
"created_at": "2022-09-04T14:47:57.238512Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n5.100927 0.000000 0.000000\n0.000000 8.440509 0.000000\n0.000000 0.000000 18.695938\nLi Mn P O\n8 8 8 32\ndirect\n0.455689 0.148257 0.761855 Li\n0.600720 0.071845 0.549852 Li\n0.100720 0.428155 0.049852 Li\n0.955689 0.351743 0.261855 Li\n0.455689 0.648257 0.738145 Li\n0.600720 0.571845 0.950148 Li\n0.100720 0.928155 0.450148 Li\n0.955689 0.851743 0.238145 Li\n0.964230 0.012387 0.931995 Mn\n0.463016 0.145503 0.339631 Mn\n0.963016 0.354497 0.839631 Mn\n0.464230 0.487613 0.431995 Mn\n0.964230 0.512387 0.568005 Mn\n0.463016 0.645503 0.160369 Mn\n0.963016 0.854497 0.660369 Mn\n0.464230 0.987613 0.068005 Mn\n0.930977 0.201806 0.681468 P\n0.438660 0.239776 0.930416 P\n0.938660 0.260224 0.430416 P\n0.430977 0.298194 0.181468 P\n0.930977 0.701806 0.818532 P\n0.438660 0.739776 0.569584 P\n0.938660 0.760224 0.069584 P\n0.430977 0.798194 0.318532 P\n0.778812 0.065521 0.641662 O\n0.334485 0.088200 0.970784 O\n0.853775 0.107975 0.468750 O\n0.376145 0.140014 0.143359 O\n0.220782 0.155039 0.685215 O\n0.744784 0.227237 0.926169 O\n0.812171 0.215195 0.758658 O\n0.816922 0.269516 0.354123 O\n0.316922 0.230484 0.854123 O\n0.312171 0.284805 0.258658 O\n0.244784 0.272763 0.426169 O\n0.720782 0.344961 0.185215 O\n0.876145 0.359986 0.643359 O\n0.353775 0.392025 0.968750 O\n0.834485 0.411800 0.470784 O\n0.278812 0.434479 0.141662 O\n0.778812 0.565521 0.858338 O\n0.334485 0.588200 0.529216 O\n0.853775 0.607975 0.031250 O\n0.376145 0.640014 0.356641 O\n0.220782 0.655039 0.814785 O\n0.744784 0.727237 0.573831 O\n0.812171 0.715195 0.741342 O\n0.816922 0.769516 0.145877 O\n0.316922 0.730484 0.645877 O\n0.312171 0.784805 0.241342 O\n0.244784 0.772763 0.073831 O\n0.720782 0.844961 0.314785 O\n0.876145 0.859986 0.856641 O\n0.353775 0.892025 0.531250 O\n0.834485 0.911800 0.029216 O\n0.278812 0.934479 0.358338 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.588568903106427,
"density_atomic": 0.069570163211607,
"volume": 804.9427716544013,
"volume_molar": 8.656211919013113,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -433.3028606200001,
"energy_per_atom": -7.737551082500002,
"energy_above_hull": null,
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"energy_uncorrected": -397.97486062,
"band_gap": 3.1179,
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"updated_at": "2021-11-28T01:38:14.336000Z",
"spacegroup": 33
},
{
"id": "mp-1179529",
"created_at": "2022-09-04T14:47:44.184425Z",
"structure_string": "Si12 O24\n1.0\n9.822645 0.000000 0.000000\n0.000000 9.822645 -0.000000\n0.000000 0.000000 9.906126\nSi O\n12 24\ndirect\n0.270946 0.270946 0.000000 Si\n0.011287 0.375460 0.871751 Si\n0.770946 0.229054 0.750000 Si\n0.229054 0.770946 0.250000 Si\n0.988713 0.624540 0.371751 Si\n0.875460 0.488713 0.621751 Si\n0.729054 0.729054 0.500000 Si\n0.624540 0.988713 0.628249 Si\n0.375460 0.011287 0.128249 Si\n0.511287 0.124540 0.878249 Si\n0.488713 0.875460 0.378249 Si\n0.124540 0.511287 0.121751 Si\n0.980807 0.484846 0.750342 O\n0.349622 0.784443 0.364043 O\n0.400834 0.248450 0.898330 O\n0.650378 0.215557 0.864043 O\n0.150378 0.284443 0.885957 O\n0.751550 0.599166 0.601670 O\n0.251550 0.900834 0.148330 O\n0.215557 0.650378 0.135957 O\n0.480807 0.015154 0.999658 O\n0.849622 0.715557 0.385957 O\n0.019193 0.515154 0.250342 O\n0.015154 0.480807 0.000342 O\n0.099166 0.748450 0.351670 O\n0.519193 0.984846 0.499658 O\n0.599166 0.751550 0.398330 O\n0.248450 0.400834 0.101670 O\n0.748450 0.099166 0.648330 O\n0.484846 0.980807 0.249658 O\n0.284443 0.150378 0.114043 O\n0.515154 0.019193 0.749658 O\n0.784443 0.349622 0.635957 O\n0.900834 0.251550 0.851670 O\n0.715557 0.849622 0.614043 O\n0.984846 0.519193 0.500342 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.2526524862869253,
"density_atomic": 0.0376653282058246,
"volume": 955.7861756381278,
"volume_molar": 15.988552461541357,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -295.4602307900001,
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"updated_at": "2021-11-28T01:38:16.898000Z",
"spacegroup": 92
},
{
"id": "mp-1020160",
"created_at": "2022-09-04T14:48:07.041782Z",
"structure_string": "Na24 Zn8 B40 O80\n1.0\n7.984618 0.000000 0.000000\n0.000000 12.382849 0.000000\n0.000000 0.000000 18.242433\nNa Zn B O\n24 8 40 80\ndirect\n0.707319 0.572768 0.429652 Na\n0.207319 0.927232 0.570348 Na\n0.292681 0.072768 0.070348 Na\n0.792681 0.427232 0.929652 Na\n0.292681 0.427232 0.570348 Na\n0.792681 0.072768 0.429652 Na\n0.707319 0.927232 0.929652 Na\n0.207319 0.572768 0.070348 Na\n0.331044 0.081622 0.421393 Na\n0.831044 0.418378 0.578607 Na\n0.668956 0.581622 0.078607 Na\n0.168956 0.918378 0.921393 Na\n0.668956 0.918378 0.578607 Na\n0.168956 0.581622 0.421393 Na\n0.331044 0.418378 0.921393 Na\n0.831044 0.081622 0.078607 Na\n0.310182 0.347194 0.245398 Na\n0.810182 0.152806 0.754602 Na\n0.689818 0.847194 0.254602 Na\n0.189818 0.652806 0.745398 Na\n0.689818 0.652806 0.754602 Na\n0.189818 0.847194 0.245398 Na\n0.310182 0.152806 0.745398 Na\n0.810182 0.347194 0.254602 Na\n0.576232 0.323469 0.403318 Zn\n0.076232 0.176531 0.596682 Zn\n0.423768 0.823469 0.096682 Zn\n0.923768 0.676531 0.903318 Zn\n0.423768 0.676531 0.596682 Zn\n0.923768 0.823469 0.403318 Zn\n0.576232 0.176531 0.903318 Zn\n0.076232 0.323469 0.096682 Zn\n0.920228 0.342960 0.424636 B\n0.420228 0.157040 0.575364 B\n0.079772 0.842960 0.075364 B\n0.579772 0.657040 0.924636 B\n0.079772 0.657040 0.575364 B\n0.579772 0.842960 0.424636 B\n0.920228 0.157040 0.924636 B\n0.420228 0.342960 0.075364 B\n0.227394 0.327808 0.427028 B\n0.727394 0.172192 0.572972 B\n0.772606 0.827808 0.072972 B\n0.272606 0.672192 0.927028 B\n0.772606 0.672192 0.572972 B\n0.272606 0.827808 0.427028 B\n0.227394 0.172192 0.927028 B\n0.727394 0.327808 0.072972 B\n0.063259 0.212909 0.336392 B\n0.563259 0.287091 0.663608 B\n0.936741 0.712909 0.163608 B\n0.436741 0.787091 0.836392 B\n0.936741 0.787091 0.663608 B\n0.436741 0.712909 0.336392 B\n0.063259 0.287091 0.836392 B\n0.563259 0.212909 0.163608 B\n0.555128 0.150574 0.297096 B\n0.055128 0.349426 0.702904 B\n0.444872 0.650574 0.202904 B\n0.944872 0.849426 0.797096 B\n0.444872 0.849426 0.702904 B\n0.944872 0.650574 0.297096 B\n0.555128 0.349426 0.797096 B\n0.055128 0.150574 0.202904 B\n0.509696 0.521541 0.301415 B\n0.009696 0.978459 0.698585 B\n0.490304 0.021541 0.198585 B\n0.990304 0.478459 0.801415 B\n0.490304 0.478459 0.698585 B\n0.990304 0.021541 0.301415 B\n0.509696 0.978459 0.801415 B\n0.009696 0.521541 0.198585 B\n0.574183 0.169747 0.369495 O\n0.074183 0.330253 0.630505 O\n0.425817 0.669747 0.130505 O\n0.925817 0.830253 0.869495 O\n0.425817 0.830253 0.630505 O\n0.925817 0.669747 0.369495 O\n0.574183 0.330253 0.869495 O\n0.074183 0.169747 0.130505 O\n0.219683 0.253665 0.369902 O\n0.719683 0.246335 0.630098 O\n0.780317 0.753665 0.130098 O\n0.280317 0.746335 0.869902 O\n0.780317 0.746335 0.630098 O\n0.280317 0.753665 0.369902 O\n0.219683 0.246335 0.869902 O\n0.719683 0.253665 0.130098 O\n0.778118 0.381706 0.455149 O\n0.278118 0.118294 0.544851 O\n0.221882 0.881706 0.044851 O\n0.721882 0.618294 0.955149 O\n0.221882 0.618294 0.544851 O\n0.721882 0.881706 0.455149 O\n0.778118 0.118294 0.955149 O\n0.278118 0.381706 0.044851 O\n0.371687 0.358331 0.458517 O\n0.871687 0.141669 0.541483 O\n0.628313 0.858331 0.041483 O\n0.128313 0.641669 0.958517 O\n0.628313 0.641669 0.541483 O\n0.128313 0.858331 0.458517 O\n0.371687 0.141669 0.958517 O\n0.871687 0.358331 0.041483 O\n0.575644 0.425837 0.318663 O\n0.075644 0.074163 0.681337 O\n0.424356 0.925837 0.181337 O\n0.924356 0.574163 0.818663 O\n0.424356 0.574163 0.681337 O\n0.924356 0.925837 0.318663 O\n0.575644 0.074163 0.818663 O\n0.075644 0.425837 0.181337 O\n0.573697 0.229075 0.243557 O\n0.073697 0.270925 0.756443 O\n0.426303 0.729075 0.256443 O\n0.926303 0.770925 0.743557 O\n0.426303 0.770925 0.756443 O\n0.926303 0.729075 0.243557 O\n0.573697 0.270925 0.743557 O\n0.073697 0.229075 0.256443 O\n0.456913 0.596396 0.353877 O\n0.956913 0.903604 0.646123 O\n0.543087 0.096396 0.146123 O\n0.043087 0.403604 0.853877 O\n0.543087 0.403604 0.646123 O\n0.043087 0.096396 0.353877 O\n0.456913 0.903604 0.853877 O\n0.956913 0.596396 0.146123 O\n0.490215 0.545805 0.225900 O\n0.990215 0.954195 0.774100 O\n0.509785 0.045805 0.274100 O\n0.009785 0.454195 0.725900 O\n0.509785 0.454195 0.774100 O\n0.009785 0.045805 0.225900 O\n0.490215 0.954195 0.725900 O\n0.990215 0.545805 0.274100 O\n0.917154 0.273075 0.365332 O\n0.417154 0.226925 0.634668 O\n0.082846 0.773075 0.134668 O\n0.582846 0.726925 0.865332 O\n0.082846 0.726925 0.634668 O\n0.582846 0.773075 0.365332 O\n0.917154 0.226925 0.865332 O\n0.417154 0.273075 0.134668 O\n0.077271 0.376652 0.452387 O\n0.577271 0.123348 0.547613 O\n0.922729 0.876652 0.047613 O\n0.422729 0.623348 0.952387 O\n0.922729 0.623348 0.547613 O\n0.422729 0.876652 0.452387 O\n0.077271 0.123348 0.952387 O\n0.577271 0.376652 0.047613 O\n",
"nsites": 152,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Na-O-Zn",
"density": 2.566219432967263,
"density_atomic": 0.08427254459557355,
"volume": 1803.671655216447,
"volume_molar": 7.146029337194495,
"formula_full": "Na24 Zn8 B40 O80",
"formula_reduced": "Na3Zn(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -1103.71104448,
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