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{
"id": "mp-640715",
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O\n0.180278 0.896082 0.942318 O\n",
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"elements": [
"Yb",
"Rb",
"P",
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],
"chemical_system": "O-P-Rb-Yb",
"density": 4.430273342314082,
"density_atomic": 0.060130280066876395,
"volume": 2660.8889867475978,
"volume_molar": 10.015155015579879,
"formula_full": "Rb24 Yb16 P24 O96",
"formula_reduced": "Rb3Yb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -1105.02302883,
"energy_per_atom": -6.9063939301875,
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"total_magnetization": 15.2067249,
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"updated_at": "2021-11-28T01:34:24.511000Z",
"spacegroup": 199
},
{
"id": "mp-601242",
"created_at": "2022-09-04T14:47:45.375965Z",
"structure_string": "K16 V8 H32 C32 O72\n1.0\n6.980341 0.000000 0.000000\n0.000000 15.065263 0.000000\n0.000000 0.000000 20.713510\nK V H C O\n16 8 32 32 72\ndirect\n0.260451 0.470433 0.942990 K\n0.393977 0.603661 0.193357 K\n0.760451 0.029567 0.057010 K\n0.739549 0.529567 0.057010 K\n0.760451 0.470433 0.557010 K\n0.393977 0.896339 0.693357 K\n0.260451 0.029567 0.442990 K\n0.106023 0.396339 0.693357 K\n0.239549 0.970433 0.942990 K\n0.606023 0.396339 0.806643 K\n0.606023 0.103661 0.306643 K\n0.239549 0.529567 0.442990 K\n0.106023 0.103661 0.193357 K\n0.893977 0.603661 0.306643 K\n0.893977 0.896339 0.806643 K\n0.739549 0.970433 0.557010 K\n0.558784 0.698433 0.611753 V\n0.058784 0.801567 0.388247 V\n0.941216 0.198433 0.611753 V\n0.558784 0.801567 0.111753 V\n0.441216 0.198433 0.888247 V\n0.058784 0.698433 0.888247 V\n0.941216 0.301567 0.111753 V\n0.441216 0.301567 0.388247 V\n0.716119 0.591586 0.853046 H\n0.216119 0.591586 0.646954 H\n0.029992 0.224551 0.841005 H\n0.305491 0.235929 0.532077 H\n0.783881 0.091586 0.853046 H\n0.376687 0.107830 0.758532 H\n0.470008 0.724551 0.841005 H\n0.623313 0.892170 0.241468 H\n0.805491 0.264071 0.467923 H\n0.194509 0.764071 0.032077 H\n0.805491 0.235929 0.967923 H\n0.623313 0.607830 0.741468 H\n0.305491 0.264071 0.032077 H\n0.694509 0.764071 0.467923 H\n0.376687 0.392170 0.258532 H\n0.970008 0.724551 0.658995 H\n0.716119 0.908414 0.353046 H\n0.283881 0.408414 0.146954 H\n0.529992 0.224551 0.658995 H\n0.123313 0.892170 0.258532 H\n0.123313 0.607830 0.758532 H\n0.283881 0.091586 0.646954 H\n0.783881 0.408414 0.353046 H\n0.694509 0.735929 0.967923 H\n0.529992 0.275449 0.158995 H\n0.216119 0.908414 0.146954 H\n0.876687 0.107830 0.741468 H\n0.029992 0.275449 0.341005 H\n0.470008 0.775449 0.341005 H\n0.876687 0.392170 0.241468 H\n0.194509 0.735929 0.532077 H\n0.970008 0.775449 0.158995 H\n0.083630 0.293533 0.846171 C\n0.702762 0.211682 0.482292 C\n0.416370 0.706467 0.346171 C\n0.249015 0.436563 0.098814 C\n0.916370 0.706467 0.153829 C\n0.702762 0.288318 0.982292 C\n0.297238 0.788318 0.517708 C\n0.723346 0.926807 0.208605 C\n0.750985 0.936563 0.401186 C\n0.797238 0.711682 0.482292 C\n0.202762 0.288318 0.517708 C\n0.776654 0.426807 0.208605 C\n0.583630 0.206467 0.153829 C\n0.223346 0.573193 0.791395 C\n0.749015 0.063437 0.901186 C\n0.249015 0.063437 0.598814 C\n0.723346 0.573193 0.708605 C\n0.583630 0.293533 0.653829 C\n0.223346 0.926807 0.291395 C\n0.276654 0.426807 0.291395 C\n0.776654 0.073193 0.708605 C\n0.250985 0.936563 0.098814 C\n0.276654 0.073193 0.791395 C\n0.083630 0.206467 0.346171 C\n0.250985 0.563437 0.598814 C\n0.297238 0.711682 0.017708 C\n0.749015 0.436563 0.401186 C\n0.750985 0.563437 0.901186 C\n0.916370 0.793533 0.653829 C\n0.416370 0.793533 0.846171 C\n0.797238 0.788318 0.982292 C\n0.202762 0.211682 0.017708 C\n0.418371 0.714505 0.674671 O\n0.244278 0.699368 0.369610 O\n0.347192 0.498143 0.075917 O\n0.016777 0.858283 0.669438 O\n0.321184 0.509215 0.771664 O\n0.103239 0.099079 0.569556 O\n0.347192 0.001857 0.575917 O\n0.755648 0.837093 0.029481 O\n0.896761 0.599079 0.930444 O\n0.516777 0.858283 0.830562 O\n0.729865 0.896929 0.149963 O\n0.046777 0.205245 0.049849 O\n0.229865 0.603071 0.850037 O\n0.152808 0.501857 0.575917 O\n0.953223 0.794755 0.950151 O\n0.770135 0.396929 0.149963 O\n0.953223 0.705245 0.450151 O\n0.081629 0.285495 0.174671 O\n0.755722 0.199368 0.130390 O\n0.847192 0.498143 0.424083 O\n0.483223 0.141717 0.169438 O\n0.744352 0.337093 0.029481 O\n0.581629 0.214505 0.825329 O\n0.755648 0.662907 0.529481 O\n0.603239 0.099079 0.930444 O\n0.729865 0.603071 0.649963 O\n0.744278 0.800632 0.630390 O\n0.152808 0.998143 0.075917 O\n0.016777 0.641717 0.169438 O\n0.546777 0.205245 0.450151 O\n0.418371 0.785495 0.174671 O\n0.678816 0.009215 0.728336 O\n0.255722 0.199368 0.369610 O\n0.396761 0.900921 0.069556 O\n0.178816 0.490785 0.271664 O\n0.821184 0.509215 0.728336 O\n0.244278 0.800632 0.869610 O\n0.103239 0.400921 0.069556 O\n0.744278 0.699368 0.130390 O\n0.755722 0.300632 0.630390 O\n0.178816 0.009215 0.771664 O\n0.744352 0.162907 0.529481 O\n0.847192 0.001857 0.924083 O\n0.270135 0.103071 0.850037 O\n0.046777 0.294755 0.549849 O\n0.652808 0.998143 0.424083 O\n0.983223 0.358283 0.830562 O\n0.270135 0.396929 0.350037 O\n0.255648 0.837093 0.470519 O\n0.516777 0.641717 0.330562 O\n0.546777 0.294755 0.950151 O\n0.453223 0.794755 0.549849 O\n0.581629 0.285495 0.325329 O\n0.770135 0.103071 0.649963 O\n0.678816 0.490785 0.228336 O\n0.603239 0.400921 0.430444 O\n0.652808 0.501857 0.924083 O\n0.244352 0.337093 0.470519 O\n0.453223 0.705245 0.049849 O\n0.229865 0.896929 0.350037 O\n0.255722 0.300632 0.869610 O\n0.321184 0.990785 0.271664 O\n0.918371 0.785495 0.325329 O\n0.483223 0.358283 0.669438 O\n0.081629 0.214505 0.674671 O\n0.983223 0.141717 0.330562 O\n0.244352 0.162907 0.970519 O\n0.918371 0.714505 0.825329 O\n0.821184 0.990785 0.228336 O\n0.255648 0.662907 0.970519 O\n0.896761 0.900921 0.430444 O\n0.396761 0.599079 0.569556 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "C-H-K-O-V",
"density": 1.9833175808806671,
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"volume": 2178.246651682096,
"volume_molar": 8.19856746651767,
"formula_full": "K16 V8 H32 C32 O72",
"formula_reduced": "K2VH4C4O9",
"formula_anonymous": "AB2C4D4E9",
"energy": -1102.54548403,
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"band_gap": 2.6698,
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"updated_at": "2021-11-28T01:38:18.947000Z",
"spacegroup": 61
},
{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
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O\n0.992846 0.361975 0.000109 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-O",
"density": 8.749139011971126,
"density_atomic": 0.05653774975599299,
"volume": 2829.967600241112,
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"formula_full": "Bi64 O96",
"formula_reduced": "Bi2O3",
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"energy": -980.65810723,
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"updated_at": "2021-11-28T01:34:50.823000Z",
"spacegroup": 1
},
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
"structure_string": "Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 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O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
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"energy_uncorrected": -1184.00143287,
"band_gap": 3.1643,
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"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:45:58.953988Z",
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{
"id": "mp-651347",
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{
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"updated_at": "2021-11-28T01:36:00.108000Z",
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},
{
"id": "mp-1210004",
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{
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Cl\n0.440573 0.457238 0.250000 Cl\n0.015672 0.521764 0.673453 Cl\n0.869470 0.265607 0.172589 Cl\n0.903214 0.858027 0.350715 Cl\n0.402935 0.811313 0.250000 Cl\n0.596786 0.358027 0.649285 Cl\n0.087351 0.909054 0.937487 Cl\n0.813520 0.985421 0.565210 Cl\n0.835297 0.235164 0.546592 Cl\n0.984328 0.478236 0.326547 Cl\n0.417613 0.873324 0.054005 Cl\n0.686480 0.485421 0.065210 Cl\n0.657208 0.221917 0.071739 Cl\n0.842792 0.721917 0.571739 Cl\n0.186480 0.014579 0.434790 Cl\n0.243093 0.049375 0.250000 Cl\n0.515672 0.978236 0.673453 Cl\n0.082387 0.373324 0.554005 Cl\n0.342792 0.778083 0.571739 Cl\n0.097065 0.311313 0.750000 Cl\n0.940573 0.042762 0.250000 Cl\n0.664703 0.735164 0.453408 Cl\n0.096786 0.141973 0.649285 Cl\n0.984328 0.478236 0.173453 Cl\n0.610634 0.667902 0.250000 Cl\n0.417613 0.873324 0.445995 Cl\n0.335297 0.264836 0.546592 Cl\n0.834597 0.479378 0.555974 Cl\n0.912649 0.090946 0.437487 Cl\n0.335297 0.264836 0.953408 Cl\n0.313520 0.514579 0.934790 Cl\n0.110634 0.832098 0.250000 Cl\n0.130530 0.734393 0.827411 Cl\n0.015672 0.521764 0.826547 Cl\n0.912649 0.090946 0.062513 Cl\n0.657208 0.221917 0.428261 Cl\n0.902935 0.688687 0.250000 Cl\n0.665403 0.979378 0.444026 Cl\n0.108752 0.295019 0.250000 Cl\n0.756907 0.950625 0.750000 Cl\n0.869470 0.265607 0.327411 Cl\n0.630530 0.765607 0.827411 Cl\n0.582387 0.126676 0.554005 Cl\n0.186480 0.014579 0.065210 Cl\n0.165403 0.520622 0.055974 Cl\n0.334597 0.020622 0.555974 Cl\n0.334597 0.020622 0.944026 Cl\n0.559427 0.542762 0.750000 Cl\n0.582387 0.126676 0.945995 Cl\n0.157208 0.278083 0.428261 Cl\n0.484328 0.021764 0.173453 Cl\n0.412649 0.409054 0.437487 Cl\n0.369470 0.234393 0.172589 Cl\n0.412649 0.409054 0.062513 Cl\n0.165403 0.520622 0.444026 Cl\n0.130530 0.734393 0.672589 Cl\n0.288516 0.092667 0.750000 Cl\n0.313520 0.514579 0.565210 Cl\n0.743093 0.450625 0.250000 Cl\n0.389366 0.332098 0.750000 Cl\n0.835297 0.235164 0.953408 Cl\n0.834597 0.479378 0.944026 Cl\n0.664703 0.735164 0.046592 Cl\n0.630530 0.765607 0.672589 Cl\n0.889366 0.167902 0.750000 Cl\n0.665403 0.979378 0.055974 Cl\n0.096786 0.141973 0.850715 Cl\n0.059427 0.957238 0.750000 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Cl"
],
"chemical_system": "Cl-Tl",
"density": 5.444581148164382,
"density_atomic": 0.03182528112058415,
"volume": 5027.449699305695,
"volume_molar": 18.922506095649105,
"formula_full": "Tl64 Cl96",
"formula_reduced": "Tl2Cl3",
"formula_anonymous": "A2B3",
"energy": -532.4622931499999,
"energy_per_atom": -3.3278893321874996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.51829315,
"band_gap": 1.6868000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.747000Z",
"spacegroup": 62
},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.326079113646794,
"density_atomic": 0.08903384877524499,
"volume": 1797.069341615236,
"volume_molar": 6.763877831679673,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -1277.1640192,
"energy_per_atom": -7.98227512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.8520192,
"band_gap": 0.5068000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
}
]
}