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{
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"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,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1066.9410074,
"band_gap": 0.6761000000000001,
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"total_magnetization": 71.9999976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.109000Z",
"spacegroup": 62
},
{
"id": "mp-1080241",
"created_at": "2022-09-04T14:48:27.167102Z",
"structure_string": "Li12 Ge6 S36 O126\n1.0\n-7.403196 -12.822749 -0.000001\n-14.806343 -0.000029 0.000008\n-7.403173 -4.274264 -13.097324\nLi Ge S O\n12 6 36 126\ndirect\n0.645377 0.312455 0.029523 Li\n0.012655 0.645377 0.029525 Li\n0.312448 0.012651 0.029523 Li\n0.354623 0.687545 0.970477 Li\n0.987345 0.354623 0.970475 Li\n0.687552 0.987349 0.970477 Li\n0.848302 0.169255 0.534092 Li\n0.448358 0.848298 0.534093 Li\n0.169253 0.448352 0.534092 Li\n0.151698 0.830745 0.465908 Li\n0.551642 0.151702 0.465907 Li\n0.830747 0.551648 0.465908 Li\n0.916960 0.916963 0.249097 Ge\n0.083040 0.083037 0.750903 Ge\n0.256112 0.256105 0.231660 Ge\n0.743888 0.743895 0.768340 Ge\n0.578751 0.578751 0.263769 Ge\n0.421249 0.421249 0.736231 Ge\n0.845956 0.842701 0.134674 S\n0.176665 0.845957 0.134673 S\n0.842708 0.176667 0.134669 S\n0.154044 0.157299 0.865326 S\n0.823335 0.154043 0.865327 S\n0.157292 0.823333 0.865331 S\n0.423092 0.118455 0.359351 S\n0.099092 0.423087 0.359353 S\n0.118462 0.099096 0.359350 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O\n0.589177 0.515576 0.173614 O\n0.721635 0.589181 0.173608 O\n0.515580 0.721633 0.173611 O\n0.410823 0.484424 0.826386 O\n0.278365 0.410819 0.826392 O\n0.484420 0.278367 0.826389 O\n0.387590 0.181496 0.144438 O\n0.286462 0.387595 0.144432 O\n0.181499 0.286468 0.144432 O\n0.612410 0.818504 0.855562 O\n0.713538 0.612405 0.855568 O\n0.818501 0.713532 0.855568 O\n0.655036 0.450950 0.354499 O\n0.539516 0.655036 0.354506 O\n0.450947 0.539519 0.354500 O\n0.344964 0.549050 0.645501 O\n0.460484 0.344964 0.645494 O\n0.549053 0.460481 0.645500 O\n0.495208 0.149900 0.367475 O\n0.987412 0.495205 0.367476 O\n0.149908 0.987417 0.367470 O\n0.504792 0.850100 0.632525 O\n0.012588 0.504795 0.632524 O\n0.850092 0.012583 0.632530 O\n0.445693 0.632201 0.087361 O\n0.834750 0.445699 0.087353 O\n0.632199 0.834751 0.087353 O\n0.554307 0.367799 0.912639 O\n0.165250 0.554301 0.912647 O\n0.367801 0.165249 0.912647 O\n0.797884 0.323760 0.433363 O\n0.445009 0.797887 0.433363 O\n0.323752 0.444999 0.433361 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"elements": [
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"Ge",
"S",
"O"
],
"chemical_system": "Ge-Li-O-S",
"density": 2.463731138847519,
"density_atomic": 0.07238713707345718,
"volume": 2486.6296316891107,
"volume_molar": 8.319352033343767,
"formula_full": "Li12 Ge6 S36 O126",
"formula_reduced": "Li2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1156.56257615,
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"energy_uncorrected": -1070.00057615,
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"updated_at": "2021-11-28T01:39:13.305000Z",
"spacegroup": 148
},
{
"id": "mp-1214690",
"created_at": "2022-09-04T14:42:09.295002Z",
"structure_string": "Be12 B12 P24 N12 O100\n1.0\n12.753330 0.000000 -0.000000\n-0.000000 12.753330 0.000000\n-0.000000 0.000000 12.753330\nBe B P N O\n12 12 24 12 100\ndirect\n0.182106 0.568160 0.374828 Be\n0.317894 0.431840 0.874828 Be\n0.817894 0.068160 0.125172 Be\n0.374828 0.182106 0.568160 Be\n0.682106 0.931840 0.625172 Be\n0.874828 0.317894 0.431840 Be\n0.125172 0.817894 0.068160 Be\n0.625172 0.682106 0.931840 Be\n0.568160 0.374828 0.182106 Be\n0.068160 0.125172 0.817894 Be\n0.931840 0.625172 0.682106 Be\n0.431840 0.874828 0.317894 Be\n0.124887 0.140031 0.389808 B\n0.375113 0.859969 0.889808 B\n0.875113 0.640031 0.110192 B\n0.389808 0.124887 0.140031 B\n0.624887 0.359969 0.610192 B\n0.889808 0.375113 0.859969 B\n0.110192 0.875113 0.640031 B\n0.610192 0.624887 0.359969 B\n0.140031 0.389808 0.124887 B\n0.640031 0.110192 0.875113 B\n0.359969 0.610192 0.624887 B\n0.859969 0.889808 0.375113 B\n0.089689 0.355725 0.337499 P\n0.410311 0.644275 0.837499 P\n0.910311 0.855725 0.162501 P\n0.337499 0.089689 0.355725 P\n0.589689 0.144275 0.662501 P\n0.837499 0.410311 0.644275 P\n0.162501 0.910311 0.855725 P\n0.662501 0.589689 0.144275 P\n0.355725 0.337499 0.089689 P\n0.855725 0.162501 0.910311 P\n0.144275 0.662501 0.589689 P\n0.644275 0.837499 0.410311 P\n0.087702 0.605747 0.160039 P\n0.412298 0.394253 0.660039 P\n0.912298 0.105747 0.339961 P\n0.160039 0.087702 0.605747 P\n0.587702 0.894253 0.839961 P\n0.660039 0.412298 0.394253 P\n0.339961 0.912298 0.105747 P\n0.839961 0.587702 0.894253 P\n0.605747 0.160039 0.087702 P\n0.105747 0.339961 0.912298 P\n0.894253 0.839961 0.587702 P\n0.394253 0.660039 0.412298 P\n0.375234 0.375234 0.375234 N\n0.124766 0.624766 0.875234 N\n0.624766 0.875234 0.124766 N\n0.875234 0.124766 0.624766 N\n0.649984 0.649984 0.649984 N\n0.850016 0.350016 0.149984 N\n0.350016 0.149984 0.850016 N\n0.149984 0.850016 0.350016 N\n0.099595 0.099595 0.099595 N\n0.400405 0.900405 0.599595 N\n0.900405 0.599595 0.400405 N\n0.599595 0.400405 0.900405 N\n0.086623 0.123420 0.692747 O\n0.413377 0.876580 0.192747 O\n0.913377 0.623420 0.807253 O\n0.692747 0.086623 0.123420 O\n0.586623 0.376580 0.307253 O\n0.192747 0.413377 0.876580 O\n0.807253 0.913377 0.623420 O\n0.307253 0.586623 0.376580 O\n0.123420 0.692747 0.086623 O\n0.623420 0.807253 0.913377 O\n0.376580 0.307253 0.586623 O\n0.876580 0.192747 0.413377 O\n0.131902 0.618384 0.269759 O\n0.368098 0.381616 0.769759 O\n0.868098 0.118384 0.230241 O\n0.269759 0.131902 0.618384 O\n0.631902 0.881616 0.730241 O\n0.769759 0.368098 0.381616 O\n0.230241 0.868098 0.118384 O\n0.730241 0.631902 0.881616 O\n0.618384 0.269759 0.131902 O\n0.118384 0.230241 0.868098 O\n0.881616 0.730241 0.631902 O\n0.381616 0.769759 0.368098 O\n0.161982 0.443389 0.373276 O\n0.338018 0.556611 0.873276 O\n0.838018 0.943389 0.126724 O\n0.373276 0.161982 0.443389 O\n0.661982 0.056611 0.626724 O\n0.873276 0.338018 0.556611 O\n0.126724 0.838018 0.943389 O\n0.626724 0.661982 0.056611 O\n0.443389 0.373276 0.161982 O\n0.943389 0.126724 0.838018 O\n0.056611 0.626724 0.661982 O\n0.556611 0.873276 0.338018 O\n0.034419 0.101945 0.329772 O\n0.465581 0.898055 0.829772 O\n0.965581 0.601945 0.170228 O\n0.329772 0.034419 0.101945 O\n0.534419 0.398055 0.670228 O\n0.829772 0.465581 0.898055 O\n0.170228 0.965581 0.601945 O\n0.670228 0.534419 0.398055 O\n0.101945 0.329772 0.034419 O\n0.601945 0.170228 0.965581 O\n0.398055 0.670228 0.534419 O\n0.898055 0.829772 0.465581 O\n0.143869 0.252696 0.373747 O\n0.356131 0.747304 0.873747 O\n0.856131 0.752696 0.126253 O\n0.373747 0.143869 0.252696 O\n0.643869 0.247304 0.626253 O\n0.873747 0.356131 0.747304 O\n0.126253 0.856131 0.752696 O\n0.626253 0.643869 0.247304 O\n0.252696 0.373747 0.143869 O\n0.752696 0.126253 0.856131 O\n0.247304 0.626253 0.643869 O\n0.747304 0.873747 0.356131 O\n0.873593 0.873593 0.873593 O\n0.626407 0.126407 0.373593 O\n0.126407 0.373593 0.626407 O\n0.373593 0.626407 0.126407 O\n0.132307 0.619440 0.479506 O\n0.367693 0.380560 0.979506 O\n0.867693 0.119440 0.020494 O\n0.479506 0.132307 0.619440 O\n0.632307 0.880560 0.520494 O\n0.979506 0.367693 0.380560 O\n0.020494 0.867693 0.119440 O\n0.520494 0.632307 0.880560 O\n0.619440 0.479506 0.132307 O\n0.119440 0.020494 0.867693 O\n0.880560 0.520494 0.632307 O\n0.380560 0.979506 0.367693 O\n0.080502 0.350729 0.215436 O\n0.419498 0.649271 0.715436 O\n0.919498 0.850729 0.284564 O\n0.215436 0.080502 0.350729 O\n0.580502 0.149271 0.784564 O\n0.715436 0.419498 0.649271 O\n0.284564 0.919498 0.850729 O\n0.784564 0.580502 0.149271 O\n0.350729 0.215436 0.080502 O\n0.850729 0.284564 0.919498 O\n0.149271 0.784564 0.580502 O\n0.649271 0.715436 0.419498 O\n0.106134 0.122576 0.502151 O\n0.393866 0.877424 0.002151 O\n0.893866 0.622576 0.997849 O\n0.502151 0.106134 0.122576 O\n0.606134 0.377424 0.497849 O\n0.002151 0.393866 0.877424 O\n0.997849 0.893866 0.622576 O\n0.497849 0.606134 0.377424 O\n0.122576 0.502151 0.106134 O\n0.622576 0.997849 0.893866 O\n0.377424 0.497849 0.606134 O\n0.877424 0.002151 0.393866 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"B",
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],
"chemical_system": "B-Be-N-O-P",
"density": 2.200875723351288,
"density_atomic": 0.07713459263794302,
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"volume_molar": 7.807315179930916,
"formula_full": "Be12 B12 P24 N12 O100",
"formula_reduced": "Be3B3P6N3O25",
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"updated_at": "2021-11-28T01:35:33.698000Z",
"spacegroup": 213
},
{
"id": "mp-1099762",
"created_at": "2022-09-04T14:46:05.610718Z",
"structure_string": "Sr20 Ca12 Ti12 Mn20 O80\n1.0\n-0.008374 -0.025774 11.109796\n11.300359 0.006719 -0.008596\n-5.637269 15.767591 -5.585675\nSr Ca Ti Mn O\n20 12 12 20 80\ndirect\n0.306358 0.062371 0.610370 Sr\n0.303132 0.558098 0.610789 Sr\n0.809457 0.062711 0.610110 Sr\n0.813835 0.561830 0.612349 Sr\n0.191732 0.433722 0.384640 Sr\n0.195695 0.439238 0.891969 Sr\n0.697401 0.437433 0.384967 Sr\n0.697601 0.934507 0.384130 Sr\n0.695559 0.937706 0.888925 Sr\n0.061426 0.300178 0.611223 Sr\n0.059910 0.802229 0.613122 Sr\n0.558545 0.300291 0.612180 Sr\n0.560926 0.801978 0.612483 Sr\n0.442641 0.199769 0.384553 Sr\n0.443051 0.202110 0.889599 Sr\n0.446565 0.697536 0.384074 Sr\n0.445383 0.700148 0.889534 Sr\n0.947658 0.198074 0.385196 Sr\n0.949901 0.205022 0.892063 Sr\n0.944441 0.698116 0.383364 Sr\n0.300261 0.069187 0.109692 Ca\n0.299173 0.561732 0.111458 Ca\n0.801994 0.067439 0.107518 Ca\n0.805410 0.566952 0.109368 Ca\n0.184473 0.935776 0.387126 Ca\n0.196598 0.935821 0.893914 Ca\n0.697644 0.439966 0.892774 Ca\n0.056890 0.292075 0.110233 Ca\n0.049852 0.797306 0.113062 Ca\n0.548066 0.289575 0.108395 Ca\n0.556007 0.795661 0.110171 Ca\n0.946899 0.705427 0.895083 Ca\n0.004147 0.000102 0.000265 Ti\n0.004650 0.501104 0.004595 Ti\n0.502629 0.999839 0.003832 Ti\n0.499672 0.999235 0.496389 Ti\n0.506465 0.506250 0.007105 Ti\n0.503125 0.499672 0.499745 Ti\n0.254237 0.753645 0.009490 Ti\n0.252027 0.749838 0.498141 Ti\n0.750705 0.254015 0.001128 Ti\n0.753941 0.249154 0.497123 Ti\n0.756189 0.749909 0.001803 Ti\n0.755635 0.749656 0.499152 Ti\n0.002768 0.997186 0.496424 Mn\n0.001485 0.499578 0.497094 Mn\n0.256583 0.249829 0.003395 Mn\n0.250807 0.247477 0.497761 Mn\n0.104684 0.090265 0.244433 Mn\n0.112266 0.094491 0.756059 Mn\n0.109945 0.592983 0.245609 Mn\n0.111336 0.603968 0.758356 Mn\n0.604543 0.091419 0.244754 Mn\n0.612771 0.101946 0.751199 Mn\n0.608771 0.589432 0.244334 Mn\n0.617766 0.594785 0.752837 Mn\n0.356843 0.401136 0.246306 Mn\n0.369175 0.405350 0.754069 Mn\n0.354961 0.904271 0.247498 Mn\n0.363320 0.904860 0.752824 Mn\n0.853495 0.399042 0.240455 Mn\n0.860218 0.408447 0.754540 Mn\n0.857374 0.902313 0.242233 Mn\n0.867010 0.903316 0.752424 Mn\n0.122121 0.114906 0.492216 O\n0.123725 0.110672 0.990729 O\n0.125329 0.622676 0.491377 O\n0.126112 0.626259 0.989129 O\n0.625138 0.123666 0.490902 O\n0.628493 0.126463 0.991626 O\n0.627022 0.623432 0.491838 O\n0.631341 0.619866 0.988720 O\n0.135452 0.387163 0.018103 O\n0.123763 0.380297 0.502543 O\n0.142373 0.879948 0.018786 O\n0.134512 0.875686 0.505838 O\n0.641502 0.382527 0.016255 O\n0.632772 0.377100 0.505339 O\n0.641620 0.878551 0.016764 O\n0.634827 0.875127 0.506048 O\n0.374005 0.109977 0.487457 O\n0.377146 0.110623 0.990624 O\n0.375648 0.620917 0.490838 O\n0.380181 0.620230 0.992449 O\n0.874526 0.121336 0.492976 O\n0.878379 0.118627 0.993376 O\n0.875984 0.621078 0.492393 O\n0.877670 0.618173 0.988500 O\n0.395255 0.390459 0.016451 O\n0.384794 0.383417 0.504837 O\n0.390607 0.884118 0.017189 O\n0.383973 0.877750 0.506281 O\n0.889431 0.390151 0.018776 O\n0.880454 0.379196 0.505016 O\n0.891646 0.883346 0.016103 O\n0.881960 0.877457 0.504832 O\n0.082277 0.089299 0.130086 O\n0.079526 0.081601 0.642135 O\n0.082860 0.602124 0.126557 O\n0.075211 0.589888 0.644146 O\n0.586418 0.094071 0.124742 O\n0.574023 0.081908 0.624292 O\n0.589470 0.598194 0.125604 O\n0.577636 0.581118 0.626725 O\n0.446331 0.421061 0.371930 O\n0.454026 0.417766 0.874303 O\n0.450983 0.916209 0.371441 O\n0.456127 0.914305 0.878310 O\n0.930195 0.417172 0.355500 O\n0.952039 0.416337 0.878268 O\n0.947976 0.910221 0.361360 O\n0.955180 0.905604 0.878034 O\n0.329463 0.281784 0.126358 O\n0.324228 0.305200 0.636480 O\n0.331003 0.777683 0.126935 O\n0.322118 0.794053 0.626574 O\n0.832319 0.285418 0.127249 O\n0.822697 0.301171 0.628261 O\n0.835413 0.778327 0.124366 O\n0.826180 0.795069 0.626664 O\n0.181694 0.193130 0.359471 O\n0.193742 0.208720 0.873351 O\n0.194868 0.709520 0.371326 O\n0.199665 0.715672 0.874971 O\n0.693545 0.202706 0.371601 O\n0.703932 0.221745 0.879431 O\n0.695051 0.699377 0.370028 O\n0.708165 0.713463 0.876440 O\n0.415347 0.071072 0.239034 O\n0.429964 0.074072 0.752400 O\n0.422035 0.566300 0.238745 O\n0.434828 0.566882 0.751498 O\n0.923406 0.072338 0.237531 O\n0.935785 0.075391 0.753122 O\n0.921678 0.558617 0.238136 O\n0.936318 0.584925 0.762065 O\n0.169045 0.418415 0.239898 O\n0.188986 0.443880 0.755218 O\n0.168637 0.924960 0.248120 O\n0.183036 0.934633 0.762371 O\n0.672425 0.412730 0.236789 O\n0.677597 0.424529 0.759587 O\n0.670055 0.919572 0.238958 O\n0.686709 0.936081 0.753472 O\n",
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.353324069626361,
"density_atomic": 0.07278869856420354,
"volume": 1978.3290928465256,
"volume_molar": 8.273455740781172,
"formula_full": "Sr20 Ca12 Ti12 Mn20 O80",
"formula_reduced": "Sr5Ca3Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1156.8565107099998,
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"updated_at": "2021-11-28T01:37:16.074000Z",
"spacegroup": 1
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.083676567203347,
"density_atomic": 0.08466763395503421,
"volume": 1795.255080361937,
"volume_molar": 7.112683417134669,
"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1157.3303988500002,
"energy_per_atom": -7.614015781907896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.84239885,
"band_gap": 0.0388999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 H\n0.295141 0.376798 0.279067 H\n0.290840 0.723060 0.873225 H\n0.887125 0.776940 0.626775 H\n0.709160 0.276940 0.126775 H\n0.112875 0.223060 0.373225 H\n0.340418 0.822476 0.806658 H\n0.969552 0.677524 0.693342 H\n0.659582 0.177524 0.193342 H\n0.030448 0.322476 0.306658 H\n0.424775 0.632180 0.967244 H\n0.024199 0.867820 0.532756 H\n0.575225 0.367820 0.032756 H\n0.975801 0.132180 0.467244 H\n0.577225 0.660286 0.965780 H\n0.203291 0.839714 0.534220 H\n0.422775 0.339714 0.034220 H\n0.796709 0.160286 0.465780 H\n0.634600 0.799509 0.876044 H\n0.310152 0.700491 0.623956 H\n0.365400 0.200491 0.123956 H\n0.689848 0.299509 0.376044 H\n0.531789 0.863762 0.808155 H\n0.203706 0.636238 0.691845 H\n0.468211 0.136238 0.191845 H\n0.796294 0.363762 0.308155 H\n0.901028 0.199659 0.866346 H\n0.967033 0.300341 0.633654 H\n0.098972 0.800341 0.133654 H\n0.032967 0.699659 0.366346 H\n0.963769 0.074425 0.922956 H\n0.961151 0.425575 0.577044 H\n0.036231 0.925575 0.077044 H\n0.038849 0.574425 0.422956 H\n0.856991 0.200880 0.975845 H\n0.033716 0.299120 0.524155 H\n0.143009 0.799120 0.024155 H\n0.966284 0.700880 0.475845 H\n0.330006 0.110111 0.998099 H\n0.438216 0.389889 0.501901 H\n0.669994 0.889889 0.001901 H\n0.561784 0.610111 0.498099 H\n0.267165 0.003620 0.994900 H\n0.265685 0.496380 0.505100 H\n0.732835 0.996380 0.005100 H\n0.734315 0.503620 0.494900 H\n0.394307 0.033075 0.907447 H\n0.334829 0.466925 0.592553 H\n0.605693 0.966925 0.092553 H\n0.665171 0.533075 0.407447 H\n0.868666 0.464063 0.981008 W\n0.313737 0.035937 0.518992 W\n0.131334 0.535937 0.018992 W\n0.686263 0.964063 0.481008 W\n0.958269 0.683893 0.882619 W\n0.524781 0.816107 0.617381 W\n0.041731 0.316107 0.117381 W\n0.475219 0.183893 0.382619 W\n0.132413 0.435402 0.799389 W\n0.367205 0.064598 0.700611 W\n0.867587 0.564598 0.200611 W\n0.632795 0.935402 0.299389 W\n0.916223 0.012725 0.726208 C\n0.655156 0.487275 0.773792 C\n0.083777 0.987275 0.273792 C\n0.344844 0.512725 0.226208 C\n0.459088 0.755677 0.888677 C\n0.103443 0.744323 0.611323 C\n0.540912 0.244323 0.111323 C\n0.896557 0.255677 0.388677 C\n0.937777 0.163384 0.920638 C\n0.021799 0.336616 0.579362 C\n0.062223 0.836616 0.079362 C\n0.978201 0.663384 0.420638 C\n0.302501 0.068297 0.959397 C\n0.330195 0.431703 0.540603 C\n0.697499 0.931703 0.040603 C\n0.669805 0.568297 0.459397 C\n0.914637 0.099510 0.674133 N\n0.688279 0.400490 0.825867 N\n0.085363 0.900490 0.325867 N\n0.311721 0.599510 0.174133 N\n0.796935 0.990545 0.758734 N\n0.546214 0.509455 0.741266 N\n0.203065 0.009455 0.241266 N\n0.453786 0.490545 0.258734 N\n0.038788 0.949622 0.746074 N\n0.734484 0.550378 0.753926 N\n0.961212 0.050378 0.253926 N\n0.265516 0.449622 0.246074 N\n0.348883 0.772859 0.857777 N\n0.979519 0.727141 0.642223 N\n0.651117 0.227141 0.142223 N\n0.020481 0.272859 0.357777 N\n0.481567 0.683374 0.951296 N\n0.116237 0.816626 0.548704 N\n0.518433 0.316626 0.048704 N\n0.883763 0.183374 0.451296 N\n0.542419 0.814801 0.859004 N\n0.216225 0.685199 0.640996 N\n0.457581 0.185199 0.140996 N\n0.783775 0.314801 0.359004 N\n0.711030 0.433498 0.023488 O\n0.168016 0.066502 0.476513 O\n0.288970 0.566502 0.976513 O\n0.831984 0.933498 0.523487 O\n0.104275 0.728613 0.832952 O\n0.665839 0.771387 0.667048 O\n0.895725 0.271387 0.167048 O\n0.334161 0.228613 0.332952 O\n0.288005 0.470310 0.762719 O\n0.521035 0.029690 0.737281 O\n0.711995 0.529690 0.237281 O\n0.478965 0.970310 0.262719 O\n0.792791 0.612676 0.954172 O\n0.359639 0.887324 0.545828 O\n0.207209 0.387324 0.045828 O\n0.640361 0.112676 0.454172 O\n0.932692 0.413188 0.874864 O\n0.220744 0.086812 0.625136 O\n0.067308 0.586812 0.125136 O\n0.779256 0.913188 0.374864 O\n0.986989 0.591990 0.795565 O\n0.374544 0.908010 0.704435 O\n0.013011 0.408010 0.204435 O\n0.625456 0.091990 0.295565 O\n0.078328 0.510384 0.921242 O\n0.509954 0.989616 0.578758 O\n0.921672 0.489616 0.078758 O\n0.490046 0.010384 0.421242 O\n0.023155 0.311760 0.006686 O\n0.341601 0.188240 0.493314 O\n0.976845 0.688240 0.993314 O\n0.658399 0.811760 0.506686 O\n0.807706 0.805121 0.870206 O\n0.483033 0.694879 0.629794 O\n0.192294 0.194879 0.129794 O\n0.516967 0.305121 0.370206 O\n0.111730 0.398048 0.708077 O\n0.217856 0.101952 0.791923 O\n0.888270 0.601952 0.291923 O\n0.782144 0.898048 0.208077 O\n0.217811 0.295984 0.846819 O\n0.360614 0.204016 0.653181 O\n0.782189 0.704016 0.153181 O\n0.639386 0.795984 0.346819 O\n0.520850 0.258269 0.839775 O\n0.618894 0.241731 0.660225 O\n0.479150 0.741731 0.160225 O\n0.381106 0.758269 0.339775 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Sn",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn-W",
"density": 3.2092983756224958,
"density_atomic": 0.08399252545677045,
"volume": 2095.4245516832834,
"volume_molar": 7.169853183066266,
"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
"formula_anonymous": "AB3C4D6E12F18",
"energy": -1157.79853316,
"energy_per_atom": -6.578400756590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1062.90253316,
"band_gap": 0.1794,
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"is_magnetic": true,
"total_magnetization": 7.9974519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.057000Z",
"spacegroup": 15
}
]
}