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{
"count": 146323,
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{
"id": "mp-1247599",
"created_at": "2022-09-04T14:45:39.813826Z",
"structure_string": "Sr12 Ca20 Mn32 O84\n1.0\n11.122921 -0.038086 -0.115575\n-0.049592 15.645928 -0.026791\n-0.112996 -0.017500 11.048949\nSr Ca Mn O\n12 20 32 84\ndirect\n0.998260 0.114202 0.501006 Sr\n0.998000 0.114777 0.000929 Sr\n0.002628 0.623260 0.505554 Sr\n0.508314 0.385993 0.989503 Sr\n0.503262 0.381244 0.509566 Sr\n0.512856 0.865006 0.992123 Sr\n0.235202 0.384918 0.245196 Sr\n0.241545 0.394042 0.763919 Sr\n0.237484 0.880758 0.260702 Sr\n0.232358 0.116367 0.246274 Sr\n0.228410 0.113300 0.750378 Sr\n0.238477 0.623377 0.262684 Sr\n0.012174 0.619123 0.988026 Ca\n0.543861 0.126234 0.480123 Ca\n0.544070 0.129299 0.987085 Ca\n0.529046 0.630755 0.511759 Ca\n0.533929 0.622677 0.974166 Ca\n0.491434 0.866222 0.512319 Ca\n0.963404 0.386686 0.000849 Ca\n0.960166 0.387196 0.498926 Ca\n0.960727 0.881280 0.998772 Ca\n0.968633 0.871757 0.510636 Ca\n0.215409 0.870690 0.733389 Ca\n0.771724 0.381745 0.256519 Ca\n0.749073 0.390197 0.753956 Ca\n0.773018 0.873014 0.258387 Ca\n0.743317 0.865457 0.752768 Ca\n0.272340 0.626478 0.739004 Ca\n0.779006 0.117911 0.250583 Ca\n0.778306 0.119555 0.751784 Ca\n0.775579 0.620167 0.248443 Ca\n0.768619 0.622983 0.755290 Ca\n0.995132 0.994605 0.253905 Mn\n0.990828 0.991371 0.752244 Mn\n0.999807 0.500915 0.246997 Mn\n0.997953 0.500840 0.752227 Mn\n0.513201 0.986535 0.235074 Mn\n0.508793 0.990114 0.732605 Mn\n0.509241 0.491199 0.240991 Mn\n0.500376 0.504193 0.747066 Mn\n0.243675 0.994062 0.012865 Mn\n0.242319 0.997607 0.515761 Mn\n0.252549 0.511464 0.004408 Mn\n0.237243 0.495790 0.511367 Mn\n0.745402 0.001194 0.996374 Mn\n0.743592 0.997299 0.496601 Mn\n0.752167 0.504238 0.999630 Mn\n0.744004 0.503849 0.501800 Mn\n0.266520 0.240047 0.962717 Mn\n0.266813 0.244135 0.464355 Mn\n0.258098 0.751355 0.968821 Mn\n0.248721 0.750406 0.502244 Mn\n0.755029 0.249856 0.004018 Mn\n0.753920 0.249064 0.505549 Mn\n0.756147 0.746787 -0.000058 Mn\n0.749518 0.747332 0.504829 Mn\n0.989732 0.252380 0.259941 Mn\n0.988586 0.256669 0.761971 Mn\n0.992671 0.749970 0.261696 Mn\n0.995798 0.749098 0.749437 Mn\n0.523837 0.255500 0.257513 Mn\n0.523085 0.252554 0.754978 Mn\n0.523195 0.752928 0.267324 Mn\n0.503845 0.747689 0.747759 Mn\n0.098614 0.770532 0.607829 O\n0.589107 0.254576 0.100822 O\n0.588898 0.246665 0.598597 O\n0.598323 0.749804 0.113386 O\n0.601398 0.761243 0.603543 O\n0.406114 0.202708 0.354438 O\n0.405766 0.207412 0.861928 O\n0.403945 0.713757 0.370352 O\n0.409097 0.730648 0.897526 O\n0.897426 0.243786 0.412022 O\n0.898759 0.242515 0.913459 O\n0.884196 0.737218 0.399829 O\n0.899086 0.734655 0.901802 O\n0.149644 0.248231 0.323500 O\n0.150713 0.250184 0.831167 O\n0.146357 0.747854 0.348578 O\n0.145057 0.737721 0.842696 O\n0.656507 0.219993 0.352201 O\n0.657414 0.221897 0.856298 O\n0.652894 0.715264 0.359058 O\n0.650406 0.729871 0.856127 O\n0.354843 0.763172 0.647670 O\n0.854623 0.271312 0.147544 O\n0.854855 0.277365 0.648506 O\n0.866744 0.771533 0.138483 O\n0.852070 0.769424 0.644706 O\n0.364788 0.513262 0.155073 O\n0.363266 0.495597 0.632744 O\n0.362715 0.004483 0.154789 O\n0.351814 0.993229 0.663567 O\n0.860585 0.484829 0.138183 O\n0.859231 0.482574 0.638696 O\n0.855290 0.982253 0.138069 O\n0.846420 0.977202 0.639081 O\n0.144060 0.007244 0.369989 O\n0.147188 0.996099 0.867736 O\n0.139224 0.504646 0.362370 O\n0.145500 0.524010 0.859157 O\n0.631937 0.025567 0.346724 O\n0.624178 0.029818 0.847729 O\n0.613128 0.523942 0.370184 O\n0.641642 0.516527 0.859101 O\n0.390608 0.515921 0.892313 O\n0.879194 0.009959 0.384562 O\n0.880172 0.010773 0.886394 O\n0.874722 0.512190 0.382111 O\n0.889221 0.513886 0.893169 O\n0.111897 0.484185 0.104139 O\n0.098679 0.476753 0.616502 O\n0.101565 0.979294 0.121489 O\n0.097468 0.978837 0.619994 O\n0.615550 0.499351 0.108508 O\n0.612616 0.492017 0.617090 O\n0.600179 0.999327 0.089104 O\n0.589830 0.996146 0.581347 O\n0.993269 0.376706 0.277559 O\n0.001666 0.379750 0.791071 O\n0.993182 0.872603 0.288226 O\n0.996000 0.869513 0.789003 O\n0.471450 0.374698 0.278260 O\n0.494106 0.374078 0.760139 O\n0.481496 0.873994 0.290623 O\n0.519599 0.871873 0.772390 O\n0.493230 0.626864 0.721919 O\n0.994911 0.127699 0.228739 O\n0.994768 0.131090 0.730081 O\n0.999498 0.627903 0.218902 O\n0.983706 0.624355 0.726790 O\n0.239099 0.125906 0.016591 O\n0.243229 0.126291 0.527340 O\n0.227156 0.649207 0.043599 O\n0.237540 0.623426 0.521586 O\n0.754409 0.126068 0.036935 O\n0.754918 0.122788 0.536921 O\n0.752395 0.625990 0.033710 O\n0.748686 0.626363 0.542297 O\n0.273602 0.368917 0.489657 O\n0.282360 0.353795 0.006940 O\n0.281988 0.879180 0.481562 O\n0.278910 0.869594 0.005613 O\n0.739010 0.376236 0.468977 O\n0.745531 0.376353 0.970337 O\n0.737837 0.872648 0.465096 O\n0.744211 0.873730 0.969144 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.279576672186952,
"density_atomic": 0.07697906991648168,
"volume": 1922.6005219415144,
"volume_molar": 7.823088492149507,
"formula_full": "Sr12 Ca20 Mn32 O84",
"formula_reduced": "Sr3Ca5Mn8O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1139.2676937800002,
"energy_per_atom": -7.697754687702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.18369378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.552000Z",
"spacegroup": 1
},
{
"id": "mp-1198549",
"created_at": "2022-09-04T14:40:37.059374Z",
"structure_string": "Mn32 Bi32 O90\n1.0\n-8.065149 8.065149 8.065149\n8.065149 -8.065149 8.065149\n8.065149 8.065149 -8.065149\nMn Bi O\n32 32 90\ndirect\n0.999195 0.500000 0.000000 Mn\n0.500000 0.000000 0.999195 Mn\n0.000000 0.999195 0.500000 Mn\n0.500805 0.500805 0.500805 Mn\n0.500000 0.000000 0.499195 Mn\n0.499195 0.500000 0.000000 Mn\n0.000000 0.499195 0.500000 Mn\n0.000805 0.000805 0.000805 Mn\n0.749356 0.250000 0.999356 Mn\n0.750644 0.750000 0.500644 Mn\n0.499356 0.750000 0.249356 Mn\n0.000644 0.250000 0.250644 Mn\n0.250000 0.999356 0.749356 Mn\n0.750000 0.500644 0.750644 Mn\n0.750000 0.249356 0.499356 Mn\n0.250000 0.250644 0.000644 Mn\n0.999356 0.749356 0.250000 Mn\n0.500644 0.750644 0.750000 Mn\n0.249356 0.499356 0.750000 Mn\n0.250644 0.000644 0.250000 Mn\n0.499855 0.250000 0.749855 Mn\n0.000145 0.750000 0.750145 Mn\n0.249855 0.750000 0.999855 Mn\n0.250145 0.250000 0.500145 Mn\n0.250000 0.749855 0.499855 Mn\n0.750000 0.750145 0.000145 Mn\n0.750000 0.999855 0.249855 Mn\n0.250000 0.500145 0.250145 Mn\n0.749855 0.499855 0.250000 Mn\n0.750145 0.000145 0.750000 Mn\n0.999855 0.249855 0.750000 Mn\n0.500145 0.250145 0.250000 Mn\n0.223602 0.500000 0.000000 Bi\n0.500000 0.000000 0.223602 Bi\n0.000000 0.223602 0.500000 Bi\n0.276398 0.276398 0.276398 Bi\n0.500000 0.000000 0.723602 Bi\n0.723602 0.500000 0.000000 Bi\n0.000000 0.723602 0.500000 Bi\n0.776398 0.776398 0.776398 Bi\n0.000335 0.987619 0.253020 Bi\n0.265402 0.512381 0.512716 Bi\n0.234598 0.747314 0.246980 Bi\n0.499665 0.752686 0.987284 Bi\n0.753020 0.487619 0.500335 Bi\n0.012716 0.012381 0.765402 Bi\n0.746980 0.247314 0.734598 Bi\n0.487284 0.252686 0.999665 Bi\n0.987619 0.253020 0.000335 Bi\n0.512381 0.512716 0.265402 Bi\n0.747314 0.246980 0.234598 Bi\n0.752686 0.987284 0.499665 Bi\n0.487619 0.500335 0.753020 Bi\n0.012381 0.765402 0.012716 Bi\n0.247314 0.734598 0.746980 Bi\n0.252686 0.999665 0.487284 Bi\n0.253020 0.000335 0.987619 Bi\n0.512716 0.265402 0.512381 Bi\n0.246980 0.234598 0.747314 Bi\n0.987284 0.499665 0.752686 Bi\n0.500335 0.753020 0.487619 Bi\n0.765402 0.012716 0.012381 Bi\n0.734598 0.746980 0.247314 Bi\n0.999665 0.487284 0.252686 Bi\n0.126973 0.250000 0.376973 O\n0.373027 0.750000 0.123027 O\n0.876973 0.750000 0.626973 O\n0.623027 0.250000 0.873027 O\n0.250000 0.376973 0.126973 O\n0.750000 0.123027 0.373027 O\n0.750000 0.626973 0.876973 O\n0.250000 0.873027 0.623027 O\n0.376973 0.126973 0.250000 O\n0.123027 0.373027 0.750000 O\n0.626973 0.876973 0.750000 O\n0.873027 0.623027 0.250000 O\n0.375000 0.250000 0.625000 O\n0.125000 0.750000 0.875000 O\n0.250000 0.625000 0.375000 O\n0.750000 0.875000 0.125000 O\n0.625000 0.375000 0.250000 O\n0.875000 0.125000 0.750000 O\n0.335269 0.706872 0.636518 O\n0.929646 0.793128 0.128397 O\n0.570354 0.698751 0.863482 O\n0.164731 0.801249 0.371603 O\n0.136518 0.206872 0.835269 O\n0.628397 0.293128 0.429646 O\n0.363482 0.198751 0.070354 O\n0.871603 0.301249 0.664731 O\n0.706872 0.636518 0.335269 O\n0.793128 0.128397 0.929646 O\n0.698751 0.863482 0.570354 O\n0.801249 0.371603 0.164731 O\n0.206872 0.835269 0.136518 O\n0.293128 0.429646 0.628397 O\n0.198751 0.070354 0.363482 O\n0.301249 0.664731 0.871603 O\n0.636518 0.335269 0.706872 O\n0.128397 0.929646 0.793128 O\n0.863482 0.570354 0.698751 O\n0.371603 0.164731 0.801249 O\n0.835269 0.136518 0.206872 O\n0.429646 0.628397 0.293128 O\n0.070354 0.363482 0.198751 O\n0.664731 0.871603 0.301249 O\n0.632180 0.458218 0.093636 O\n0.635418 0.041782 0.673962 O\n0.864582 0.538544 0.406364 O\n0.867820 0.961456 0.826038 O\n0.593636 0.958218 0.132180 O\n0.173962 0.541782 0.135418 O\n0.906364 0.038544 0.364582 O\n0.326038 0.461456 0.367820 O\n0.458218 0.093636 0.632180 O\n0.041782 0.673962 0.635418 O\n0.538544 0.406364 0.864582 O\n0.961456 0.826038 0.867820 O\n0.958218 0.132180 0.593636 O\n0.541782 0.135418 0.173962 O\n0.038544 0.364582 0.906364 O\n0.461456 0.367820 0.326038 O\n0.093636 0.632180 0.458218 O\n0.673962 0.635418 0.041782 O\n0.406364 0.864582 0.538544 O\n0.826038 0.867820 0.961456 O\n0.132180 0.593636 0.958218 O\n0.135418 0.173962 0.541782 O\n0.364582 0.906364 0.038544 O\n0.367820 0.326038 0.461456 O\n0.601396 0.617469 0.464010 O\n0.846541 0.882531 0.483926 O\n0.653459 0.137386 0.035990 O\n0.898604 0.362614 0.016074 O\n0.964010 0.117469 0.101396 O\n0.983926 0.382531 0.346541 O\n0.535990 0.637386 0.153459 O\n0.516074 0.862614 0.398604 O\n0.617469 0.464010 0.601396 O\n0.882531 0.483926 0.846541 O\n0.137386 0.035990 0.653459 O\n0.362614 0.016074 0.898604 O\n0.117469 0.101396 0.964010 O\n0.382531 0.346541 0.983926 O\n0.637386 0.153459 0.535990 O\n0.862614 0.398604 0.516074 O\n0.464010 0.601396 0.617469 O\n0.483926 0.846541 0.882531 O\n0.035990 0.653459 0.137386 O\n0.016074 0.898604 0.362614 O\n0.101396 0.964010 0.117469 O\n0.346541 0.983926 0.382531 O\n0.153459 0.535990 0.637386 O\n0.398604 0.516074 0.862614 O\n",
"nsites": 154,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 7.822460278961189,
"density_atomic": 0.07338774511403638,
"volume": 2098.442999722926,
"volume_molar": 8.205921507252013,
"formula_full": "Mn32 Bi32 O90",
"formula_reduced": "Mn16Bi16O45",
"formula_anonymous": "A16B16C45",
"energy": -1138.95699532,
"energy_per_atom": -7.3958246449350655,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1023.75099532,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 140.3159527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.681000Z",
"spacegroup": 220
},
{
"id": "mp-1229338",
"created_at": "2022-09-04T14:42:16.923932Z",
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"updated_at": "2021-11-28T01:35:39.481000Z",
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},
{
"id": "mp-1076483",
"created_at": "2022-09-04T14:45:24.407154Z",
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Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
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"elements": [
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],
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"density": 3.931876666701004,
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"formula_full": "Sb32 Te16 Se32 F160",
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"updated_at": "2021-11-28T01:35:37.370000Z",
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},
{
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"elements": [
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"formula_full": "Si16 Sn4 H140 C48 N8",
"formula_reduced": "Si4SnH35(C6N)2",
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"updated_at": "2021-11-28T01:34:28.736000Z",
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},
{
"id": "mp-849954",
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Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
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"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-1076492",
"created_at": "2022-09-04T14:46:24.257066Z",
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],
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"formula_full": "La24 Sm8 Co28 Ag4 O80",
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"updated_at": "2021-11-28T01:37:32.944000Z",
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},
{
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"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
"volume": 1928.0548585381234,
"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
"formula_anonymous": "ABC2D4E4F18G18",
"energy": -1135.0134415599998,
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"band_gap": 5.0684000000000005,
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"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
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"band_gap": 0.0,
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"total_magnetization": 115.6730124,
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"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
}
]
}