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{
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"results": [
{
"id": "mp-1197574",
"created_at": "2022-09-04T14:39:45.845035Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O88 F4\n1.0\n0.000000 0.000000 -7.089688\n0.000000 -12.865414 0.000000\n-23.107424 0.000000 0.000000\nBa Na Mn Si O F\n12 4 16 24 88 4\ndirect\n0.515753 0.750000 0.496169 Ba\n0.984247 0.750000 0.996169 Ba\n0.484247 0.250000 0.503831 Ba\n0.015753 0.250000 0.003831 Ba\n0.017905 0.990404 0.298626 Ba\n0.482095 0.509596 0.798626 Ba\n0.982095 0.490404 0.701374 Ba\n0.517905 0.009596 0.201374 Ba\n0.982095 0.009596 0.701374 Ba\n0.517905 0.490404 0.201374 Ba\n0.017905 0.509596 0.298626 Ba\n0.482095 0.990404 0.798626 Ba\n0.385358 0.750000 0.093954 Na\n0.114642 0.750000 0.593954 Na\n0.614642 0.250000 0.906046 Na\n0.885358 0.250000 0.406046 Na\n0.505597 0.883960 0.341577 Mn\n0.994403 0.616040 0.841577 Mn\n0.494403 0.383960 0.658423 Mn\n0.005597 0.116040 0.158423 Mn\n0.494403 0.116040 0.658423 Mn\n0.005597 0.383960 0.158423 Mn\n0.505597 0.616040 0.341577 Mn\n0.994403 0.883960 0.841577 Mn\n0.007155 0.878498 0.153329 Mn\n0.492845 0.621502 0.653329 Mn\n0.992845 0.378498 0.846671 Mn\n0.507155 0.121502 0.346671 Mn\n0.992845 0.121502 0.846671 Mn\n0.507155 0.378498 0.346671 Mn\n0.007155 0.621502 0.153329 Mn\n0.492845 0.878498 0.653329 Mn\n0.748972 0.991374 0.438538 Si\n0.751028 0.508626 0.938538 Si\n0.251028 0.491374 0.561462 Si\n0.248972 0.008626 0.061462 Si\n0.251028 0.008626 0.561462 Si\n0.248972 0.491374 0.061462 Si\n0.748972 0.508626 0.438538 Si\n0.751028 0.991374 0.938538 Si\n0.731661 0.750000 0.240463 Si\n0.768339 0.750000 0.740463 Si\n0.268339 0.250000 0.759537 Si\n0.231661 0.250000 0.259537 Si\n0.332115 0.750000 0.238182 Si\n0.167885 0.750000 0.738182 Si\n0.667885 0.250000 0.761818 Si\n0.832115 0.250000 0.261818 Si\n0.193954 0.966125 0.437122 Si\n0.306046 0.533875 0.937122 Si\n0.806046 0.466125 0.562878 Si\n0.693954 0.033875 0.062878 Si\n0.806046 0.033875 0.562878 Si\n0.693954 0.466125 0.062878 Si\n0.193954 0.533875 0.437122 Si\n0.306046 0.966125 0.937122 Si\n0.534393 0.750000 0.199930 O\n0.965607 0.750000 0.699930 O\n0.465607 0.250000 0.800070 O\n0.034393 0.250000 0.300070 O\n0.178158 0.750000 0.186494 O\n0.321842 0.750000 0.686494 O\n0.821842 0.250000 0.813506 O\n0.678158 0.250000 0.313506 O\n0.473923 0.996380 0.080401 O\n0.026077 0.503620 0.580401 O\n0.526077 0.496380 0.919599 O\n0.973923 0.003620 0.419599 O\n0.526077 0.003620 0.919599 O\n0.973923 0.496380 0.419599 O\n0.473923 0.503620 0.080401 O\n0.026077 0.996380 0.580401 O\n0.653185 0.750000 0.309155 O\n0.846815 0.750000 0.809155 O\n0.346815 0.250000 0.690845 O\n0.153185 0.250000 0.190845 O\n0.310012 0.994185 0.376842 O\n0.189988 0.505815 0.876842 O\n0.689988 0.494185 0.623158 O\n0.810012 0.005815 0.123158 O\n0.689988 0.005815 0.623158 O\n0.810012 0.494185 0.123158 O\n0.310012 0.505815 0.376842 O\n0.189988 0.994185 0.876842 O\n0.631096 0.010235 0.310205 O\n0.868904 0.489765 0.810205 O\n0.368904 0.510235 0.689795 O\n0.131096 0.989765 0.189795 O\n0.368904 0.989765 0.689795 O\n0.131096 0.510235 0.189795 O\n0.631096 0.489765 0.310205 O\n0.868904 0.010235 0.810205 O\n0.763805 0.958806 0.007893 O\n0.736195 0.541194 0.507893 O\n0.236195 0.458806 0.992107 O\n0.263805 0.041194 0.492107 O\n0.236195 0.041194 0.992107 O\n0.263805 0.458806 0.492107 O\n0.763805 0.541194 0.007893 O\n0.736195 0.958806 0.507893 O\n0.217702 0.848352 0.455178 O\n0.282298 0.651648 0.955178 O\n0.782298 0.348352 0.544822 O\n0.717702 0.151648 0.044822 O\n0.782298 0.151648 0.544822 O\n0.717702 0.348352 0.044822 O\n0.217702 0.651648 0.455178 O\n0.282298 0.848352 0.955178 O\n0.841767 0.857756 0.224884 O\n0.658233 0.642244 0.724884 O\n0.158233 0.357756 0.775116 O\n0.341767 0.142244 0.275116 O\n0.158233 0.142244 0.775116 O\n0.341767 0.357756 0.275116 O\n0.841767 0.642244 0.224884 O\n0.658233 0.857756 0.724884 O\n0.328672 0.856519 0.278368 O\n0.171328 0.643481 0.778368 O\n0.671328 0.356519 0.721632 O\n0.828672 0.143481 0.221632 O\n0.671328 0.143481 0.721632 O\n0.828672 0.356519 0.221632 O\n0.328672 0.643481 0.278368 O\n0.171328 0.856519 0.778368 O\n0.653239 0.888065 0.408406 O\n0.846761 0.611935 0.908406 O\n0.346761 0.388065 0.591594 O\n0.153239 0.111935 0.091594 O\n0.346761 0.111935 0.591594 O\n0.153239 0.388065 0.091594 O\n0.653239 0.611935 0.408406 O\n0.846761 0.888065 0.908406 O\n0.152179 0.897732 0.081064 O\n0.347821 0.602268 0.581064 O\n0.847821 0.397732 0.918936 O\n0.652179 0.102268 0.418936 O\n0.847821 0.102268 0.918936 O\n0.652179 0.397732 0.418936 O\n0.152179 0.602268 0.081064 O\n0.347821 0.897732 0.581064 O\n0.530526 0.750000 0.002887 O\n0.969474 0.750000 0.502887 O\n0.469474 0.250000 0.997113 O\n0.030526 0.250000 0.497113 O\n0.884312 0.750000 0.115857 F\n0.615688 0.750000 0.615857 F\n0.115688 0.250000 0.884143 F\n0.384312 0.250000 0.384143 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-Mn-Na-O-Si",
"density": 3.7634957102489484,
"density_atomic": 0.07021975221834188,
"volume": 2107.669072083985,
"volume_molar": 8.576135018640773,
"formula_full": "Ba12 Na4 Mn16 Si24 O88 F4",
"formula_reduced": "Ba3NaMn4Si6O22F",
"formula_anonymous": "ABC3D4E6F22",
"energy": -1155.9330074,
"energy_per_atom": -7.810358158108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1066.9410074,
"band_gap": 0.6761000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 71.9999976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.109000Z",
"spacegroup": 62
},
{
"id": "mp-19278",
"created_at": "2022-09-04T14:39:45.848555Z",
"structure_string": "Ba2 Co2 P4 O14\n1.0\n5.381292 0.000000 0.000000\n-0.512891 7.494623 0.000000\n-0.235961 -1.746736 7.480482\nBa Co P O\n2 2 4 14\ndirect\n0.207917 0.777531 0.933236 Ba\n0.792083 0.222469 0.066764 Ba\n0.800262 0.389469 0.605710 Co\n0.199738 0.610531 0.394290 Co\n0.294678 0.269758 0.785276 P\n0.705322 0.730242 0.214724 P\n0.293308 0.192209 0.400577 P\n0.706692 0.807791 0.599423 P\n0.218250 0.027627 0.253286 O\n0.067899 0.387698 0.799509 O\n0.711004 0.846838 0.076225 O\n0.542995 0.387179 0.796710 O\n0.435700 0.726672 0.602972 O\n0.564300 0.273328 0.397028 O\n0.267855 0.130161 0.589307 O\n0.107383 0.346029 0.408925 O\n0.781750 0.972373 0.746714 O\n0.457005 0.612821 0.203290 O\n0.892617 0.653971 0.591075 O\n0.288996 0.153162 0.923775 O\n0.732145 0.869839 0.410693 O\n0.932101 0.612302 0.200491 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Co",
"P",
"O"
],
"chemical_system": "Ba-Co-O-P",
"density": 4.075244815659921,
"density_atomic": 0.07292169395026718,
"volume": 301.6934852748219,
"volume_molar": 8.258366521363476,
"formula_full": "Ba2 Co2 P4 O14",
"formula_reduced": "BaCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -169.61315018000002,
"energy_per_atom": -7.709688644545455,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -156.71915018,
"band_gap": 2.4182,
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"is_magnetic": true,
"total_magnetization": 6.0000042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.920000Z",
"spacegroup": 2
},
{
"id": "mp-556088",
"created_at": "2022-09-04T14:39:45.852963Z",
"structure_string": "Si16 O32\n1.0\n5.155948 -6.364807 0.000000\n5.155948 6.364807 0.000000\n0.000000 0.000000 14.163088\nSi O\n16 32\ndirect\n0.337438 0.662562 0.500000 Si\n0.500000 0.500000 0.636573 Si\n0.089735 0.686563 0.816274 Si\n0.313437 0.910265 0.183726 Si\n0.837438 0.162562 0.000000 Si\n0.813437 0.410265 0.316274 Si\n0.000000 0.000000 0.863427 Si\n0.662562 0.337438 0.500000 Si\n0.686563 0.089735 0.183726 Si\n0.910265 0.313437 0.816274 Si\n0.500000 0.500000 0.363427 Si\n0.186563 0.589735 0.316274 Si\n0.410265 0.813437 0.683726 Si\n0.589735 0.186563 0.683726 Si\n0.162562 0.837438 0.000000 Si\n0.000000 0.000000 0.136573 Si\n0.000445 0.833608 0.071438 O\n0.500000 0.000000 0.716993 O\n0.250000 0.750000 0.750000 O\n0.323975 0.468022 0.304082 O\n0.468022 0.323975 0.695918 O\n0.999555 0.166392 0.071438 O\n0.250000 0.750000 0.250000 O\n0.823975 0.968022 0.195918 O\n0.031978 0.176025 0.804082 O\n0.140750 0.678199 0.929095 O\n0.000000 0.500000 0.783007 O\n0.859250 0.321801 0.929095 O\n0.178199 0.640750 0.429095 O\n0.676025 0.531978 0.304082 O\n0.359250 0.821801 0.570905 O\n0.176025 0.031978 0.195918 O\n0.000000 0.500000 0.283007 O\n0.640750 0.178199 0.570905 O\n0.666392 0.499555 0.571438 O\n0.833608 0.000445 0.928562 O\n0.678199 0.140750 0.070905 O\n0.321801 0.859250 0.070905 O\n0.500445 0.333608 0.428562 O\n0.333608 0.500445 0.571438 O\n0.968022 0.823975 0.804082 O\n0.499555 0.666392 0.428562 O\n0.750000 0.250000 0.750000 O\n0.500000 0.000000 0.216993 O\n0.166392 0.999555 0.928562 O\n0.531978 0.676025 0.695918 O\n0.821801 0.359250 0.429095 O\n0.750000 0.250000 0.250000 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.717308695781594,
"density_atomic": 0.0516368237523415,
"volume": 929.5691816796422,
"volume_molar": 11.662492621318371,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -397.09454786,
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"band_gap": 5.8696,
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"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.223000Z",
"spacegroup": 68
},
{
"id": "mp-1196075",
"created_at": "2022-09-04T14:39:45.855002Z",
"structure_string": "Si20 H114 C38\n1.0\n10.376619 0.000000 0.000000\n-5.073701 13.293831 0.000000\n-2.644989 -5.787709 14.672013\nSi H C\n20 114 38\ndirect\n0.621188 0.395132 0.699362 Si\n0.378812 0.604868 0.300638 Si\n0.877345 0.492413 0.729539 Si\n0.122655 0.507587 0.270461 Si\n0.952638 0.667722 0.721761 Si\n0.047362 0.332278 0.278239 Si\n0.883951 0.780474 0.824441 Si\n0.116049 0.219526 0.175559 Si\n0.637715 0.690180 0.807748 Si\n0.362285 0.309820 0.192252 Si\n0.566105 0.514019 0.813596 Si\n0.433895 0.485981 0.186404 Si\n0.527168 0.199858 0.674361 Si\n0.472832 0.800142 0.325639 Si\n0.504477 0.090321 0.517902 Si\n0.495523 0.909679 0.482098 Si\n0.665311 0.171749 0.792749 Si\n0.334689 0.828251 0.207251 Si\n0.285819 0.144395 0.687225 Si\n0.714181 0.855605 0.312775 Si\n0.562801 0.362277 0.531006 H\n0.437199 0.637723 0.468994 H\n0.414579 0.366107 0.571879 H\n0.585421 0.633893 0.428121 H\n0.566756 0.488107 0.593801 H\n0.433244 0.511893 0.406199 H\n0.940169 0.342637 0.653719 H\n0.059831 0.657363 0.346281 H\n0.900734 0.402285 0.574569 H\n0.099266 0.597715 0.425431 H\n0.068556 0.469454 0.661731 H\n0.931444 0.530546 0.338269 H\n0.100068 0.552840 0.856625 H\n0.899932 0.447160 0.143375 H\n0.958719 0.562381 0.902505 H\n0.041281 0.437619 0.097495 H\n0.961750 0.434863 0.855513 H\n0.038250 0.565137 0.144487 H\n0.916073 0.606630 0.553580 H\n0.083927 0.393370 0.446420 H\n0.767332 0.631346 0.577408 H\n0.232668 0.368654 0.422592 H\n0.934468 0.741231 0.597065 H\n0.065532 0.258769 0.402935 H\n0.199917 0.813198 0.755208 H\n0.800083 0.186802 0.244792 H\n0.211498 0.729640 0.817609 H\n0.788502 0.270360 0.182391 H\n0.192176 0.684372 0.698772 H\n0.807824 0.315628 0.301228 H\n0.956981 0.868415 0.994219 H\n0.043019 0.131585 0.005781 H\n0.986471 0.749460 0.964353 H\n0.013529 0.250540 0.035647 H\n0.109073 0.868984 0.956138 H\n0.890927 0.131016 0.043862 H\n0.036210 0.957671 0.817015 H\n0.963790 0.042329 0.182985 H\n0.864668 0.899259 0.734244 H\n0.135332 0.100741 0.265756 H\n0.882856 0.961307 0.851210 H\n0.117144 0.038693 0.148790 H\n0.471879 0.734693 0.893496 H\n0.528121 0.265307 0.106504 H\n0.642034 0.775773 0.972278 H\n0.357966 0.224227 0.027722 H\n0.620386 0.853753 0.906090 H\n0.379614 0.146247 0.093910 H\n0.526857 0.766291 0.708730 H\n0.473143 0.233709 0.291270 H\n0.571044 0.666942 0.641050 H\n0.428956 0.333058 0.358950 H\n0.414547 0.627150 0.678265 H\n0.585453 0.372850 0.321735 H\n0.352154 0.530462 0.854830 H\n0.647846 0.469538 0.145170 H\n0.305056 0.466930 0.734832 H\n0.694944 0.533070 0.265168 H\n0.314921 0.392136 0.806114 H\n0.685079 0.607864 0.193886 H\n0.597518 0.458577 0.948614 H\n0.402482 0.541423 0.051386 H\n0.767314 0.549560 0.948941 H\n0.232686 0.450440 0.051059 H\n0.642828 0.598977 0.984225 H\n0.357172 0.401023 0.015775 H\n0.321885 0.040558 0.370479 H\n0.678115 0.959442 0.629521 H\n0.234712 0.031090 0.456522 H\n0.765288 0.968910 0.543478 H\n0.336980 0.159766 0.453192 H\n0.663020 0.840234 0.546808 H\n0.662663 0.250636 0.489932 H\n0.337337 0.749364 0.510068 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"id": "mp-1111728",
"created_at": "2022-09-04T14:39:46.758293Z",
"structure_string": "Cs2 Na1 Ta1 Br6\n1.0\n0.000000 5.601791 5.601791\n5.601791 0.000000 5.601791\n5.601791 5.601791 0.000000\nCs Na Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.764136 0.235864 0.235864 Br\n0.235864 0.235864 0.764136 Br\n0.235864 0.764136 0.764136 Br\n0.235864 0.764136 0.235864 Br\n0.764136 0.235864 0.764136 Br\n0.764136 0.764136 0.235864 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ta",
"Br"
],
"chemical_system": "Br-Cs-Na-Ta",
"density": 4.483153083704776,
"density_atomic": 0.028443910267338616,
"volume": 351.5691023495716,
"volume_molar": 21.17198621215967,
"formula_full": "Cs2 Na1 Ta1 Br6",
"formula_reduced": "Cs2NaTaBr6",
"formula_anonymous": "ABC2D6",
"energy": -41.02019657,
"energy_per_atom": -4.1020196570000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.81619657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9986857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.342000Z",
"spacegroup": 225
}
]
}