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{
"id": "mp-1020654",
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{
"id": "mp-558981",
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"structure_string": "Sr4 Be8 B8 O24\n1.0\n4.530493 0.000000 0.000000\n0.000000 9.338145 0.000000\n0.000000 4.983328 10.848286\nSr Be B O\n4 8 8 24\ndirect\n0.527251 0.229595 0.845391 Sr\n0.972749 0.229595 0.345391 Sr\n0.472749 0.770405 0.154609 Sr\n0.027251 0.770405 0.654609 Sr\n0.561203 0.908920 0.807159 Be\n0.438797 0.091080 0.192841 Be\n0.596959 0.578018 0.547217 Be\n0.096959 0.421982 0.952783 Be\n0.938797 0.908920 0.307159 Be\n0.403041 0.421982 0.452783 Be\n0.061203 0.091080 0.692841 Be\n0.903041 0.578018 0.047217 Be\n0.438425 0.404643 0.144232 B\n0.091789 0.869860 0.923916 B\n0.908211 0.130140 0.076084 B\n0.561575 0.595357 0.855768 B\n0.061575 0.404643 0.644232 B\n0.408211 0.869860 0.423916 B\n0.591789 0.130140 0.576084 B\n0.938425 0.595357 0.355768 B\n0.991513 0.248410 0.711503 O\n0.081873 0.059203 0.182186 O\n0.008487 0.751590 0.288497 O\n0.508487 0.248410 0.211503 O\n0.418127 0.059203 0.682186 O\n0.336615 0.440412 0.586227 O\n0.872218 0.521317 0.640487 O\n0.127782 0.478683 0.359513 O\n0.879049 0.077161 0.579892 O\n0.627782 0.521317 0.140487 O\n0.511224 0.752581 0.530692 O\n0.836615 0.559588 0.913773 O\n0.663385 0.559588 0.413773 O\n0.488776 0.247419 0.469308 O\n0.988776 0.752581 0.030692 O\n0.918127 0.940797 0.817814 O\n0.491513 0.751590 0.788497 O\n0.120951 0.922839 0.420108 O\n0.581873 0.940797 0.317814 O\n0.372218 0.478683 0.859513 O\n0.011224 0.247419 0.969308 O\n0.620951 0.077161 0.079892 O\n0.163385 0.440412 0.086227 O\n0.379049 0.922839 0.920108 O\n",
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"formula_full": "Sr4 Be8 B8 O24",
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"updated_at": "2021-11-28T01:34:25.841000Z",
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},
{
"id": "mp-556498",
"created_at": "2022-09-04T14:42:56.291576Z",
"structure_string": "Sr4 Be4 B4 O14\n1.0\n2.365163 -4.096583 0.000000\n2.365163 4.096583 0.000000\n0.000000 0.000000 15.591676\nSr Be B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.601381 Be\n0.333333 0.666667 0.398619 Be\n0.333333 0.666667 0.101381 Be\n0.333333 0.666667 0.898619 Be\n0.666667 0.333333 0.135516 B\n0.666667 0.333333 0.364484 B\n0.666667 0.333333 0.864484 B\n0.666667 0.333333 0.635516 B\n0.975535 0.368810 0.636587 O\n0.393275 0.024465 0.636587 O\n0.631190 0.606725 0.636587 O\n0.975535 0.606725 0.363413 O\n0.393275 0.368810 0.363413 O\n0.631190 0.606725 0.863413 O\n0.631190 0.024465 0.136587 O\n0.393275 0.024465 0.863413 O\n0.631190 0.024465 0.363413 O\n0.333333 0.666667 0.500000 O\n0.393275 0.368810 0.136587 O\n0.975535 0.606725 0.136587 O\n0.975535 0.368810 0.863413 O\n0.333333 0.666667 0.000000 O\n",
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"updated_at": "2021-11-28T01:36:00.472000Z",
"spacegroup": 188
},
{
"id": "mp-1020637",
"created_at": "2022-09-04T14:42:11.097524Z",
"structure_string": "Sr12 Be4 B24 O52\n1.0\n8.142139 0.000000 0.000000\n0.000000 10.134515 0.000000\n0.000000 0.000000 12.911450\nSr Be B O\n12 4 24 52\ndirect\n0.766407 0.498009 0.991346 Sr\n0.733593 0.001991 0.491346 Sr\n0.233593 0.998009 0.008654 Sr\n0.266407 0.501991 0.508654 Sr\n0.233593 0.501991 0.008654 Sr\n0.266407 0.998009 0.508654 Sr\n0.766407 0.001991 0.991346 Sr\n0.733593 0.498009 0.491346 Sr\n0.593705 0.750000 0.762091 Sr\n0.906295 0.750000 0.262091 Sr\n0.406295 0.250000 0.237909 Sr\n0.093705 0.250000 0.737909 Sr\n0.792659 0.250000 0.159577 Be\n0.707341 0.250000 0.659577 Be\n0.207341 0.750000 0.840423 Be\n0.292659 0.750000 0.340423 Be\n0.973314 0.125132 0.311513 B\n0.526686 0.374868 0.811513 B\n0.026686 0.625132 0.688487 B\n0.473314 0.874868 0.188487 B\n0.026686 0.874868 0.688487 B\n0.473314 0.625132 0.188487 B\n0.973314 0.374868 0.311513 B\n0.526686 0.125132 0.811513 B\n0.285985 0.519304 0.762855 B\n0.214015 0.980696 0.262855 B\n0.714015 0.019304 0.237145 B\n0.785985 0.480696 0.737145 B\n0.714015 0.480696 0.237145 B\n0.785985 0.019304 0.737145 B\n0.285985 0.980696 0.762855 B\n0.214015 0.519304 0.262855 B\n0.974240 0.250000 0.960329 B\n0.525760 0.250000 0.460329 B\n0.025760 0.750000 0.039671 B\n0.474240 0.750000 0.539671 B\n0.563716 0.750000 0.029597 B\n0.936284 0.750000 0.529597 B\n0.436284 0.250000 0.970403 B\n0.063716 0.250000 0.470403 B\n0.373741 0.403277 0.754686 O\n0.126259 0.096723 0.254686 O\n0.626259 0.903277 0.245314 O\n0.873741 0.596723 0.745314 O\n0.626259 0.596723 0.245314 O\n0.873741 0.903277 0.745314 O\n0.373741 0.096723 0.754686 O\n0.126259 0.403277 0.254686 O\n0.666444 0.750000 0.948767 O\n0.833556 0.750000 0.448767 O\n0.333556 0.250000 0.051233 O\n0.166444 0.250000 0.551233 O\n0.904946 0.250000 0.271687 O\n0.595054 0.250000 0.771687 O\n0.095054 0.750000 0.728313 O\n0.404946 0.750000 0.228313 O\n0.648801 0.481600 0.801809 O\n0.851199 0.018400 0.301809 O\n0.351199 0.981600 0.198191 O\n0.148801 0.518400 0.698191 O\n0.351199 0.518400 0.198191 O\n0.148801 0.981600 0.698191 O\n0.648801 0.018400 0.801809 O\n0.851199 0.481600 0.301809 O\n0.677536 0.381572 0.170576 O\n0.822464 0.118428 0.670576 O\n0.322464 0.881572 0.829424 O\n0.177536 0.618428 0.329424 O\n0.322464 0.618428 0.829424 O\n0.177536 0.881572 0.329424 O\n0.677536 0.118428 0.170576 O\n0.822464 0.381572 0.670576 O\n0.870635 0.250000 0.046407 O\n0.629365 0.250000 0.546407 O\n0.129365 0.750000 0.953593 O\n0.370635 0.750000 0.453593 O\n0.982052 0.630291 0.084697 O\n0.517948 0.869709 0.584697 O\n0.017948 0.130291 0.915303 O\n0.482052 0.369709 0.415303 O\n0.017948 0.369709 0.915303 O\n0.482052 0.130291 0.415303 O\n0.982052 0.869709 0.084697 O\n0.517948 0.630291 0.584697 O\n0.510842 0.868232 0.075468 O\n0.989158 0.631768 0.575468 O\n0.489158 0.368232 0.924532 O\n0.010842 0.131768 0.424532 O\n0.489158 0.131768 0.924532 O\n0.010842 0.368232 0.424532 O\n0.510842 0.631768 0.075468 O\n0.989158 0.868232 0.575468 O\n",
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"density": 3.396050873426207,
"density_atomic": 0.08635178661360342,
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"formula_full": "Sr12 Be4 B24 O52",
"formula_reduced": "Sr3BeB6O13",
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"updated_at": "2021-11-28T01:35:39.926000Z",
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{
"id": "mp-1020621",
"created_at": "2022-09-04T14:46:13.074131Z",
"structure_string": "Rb4 Be8 B12 O28\n1.0\n4.434807 0.000000 0.000000\n0.000000 7.760571 0.000000\n0.000000 0.000000 17.932228\nRb Be B O\n4 8 12 28\ndirect\n0.947913 0.500000 0.357654 Rb\n0.447913 0.000000 0.642346 Rb\n0.925277 0.000000 0.149674 Rb\n0.425277 0.500000 0.850326 Rb\n0.431086 0.187049 0.459534 Be\n0.431086 0.812951 0.459534 Be\n0.931086 0.312951 0.540466 Be\n0.931086 0.687049 0.540466 Be\n0.357979 0.324471 0.036910 Be\n0.357979 0.675529 0.036910 Be\n0.857979 0.175529 0.963090 Be\n0.857979 0.824471 0.963090 Be\n0.932713 0.000000 0.481120 B\n0.432713 0.500000 0.518880 B\n0.861533 0.500000 0.008640 B\n0.361533 0.000000 0.991360 B\n0.517942 0.158069 0.317699 B\n0.517942 0.841931 0.317699 B\n0.017942 0.341931 0.682301 B\n0.017942 0.658069 0.682301 B\n0.426366 0.335580 0.193659 B\n0.426366 0.664420 0.193659 B\n0.926366 0.164420 0.806341 B\n0.926366 0.835580 0.806341 B\n0.244171 0.000000 0.473783 O\n0.744171 0.500000 0.526217 O\n0.781666 0.156224 0.487915 O\n0.781666 0.843776 0.487915 O\n0.281666 0.343776 0.512085 O\n0.281666 0.656224 0.512085 O\n0.172607 0.500000 0.010250 O\n0.672607 0.000000 0.989750 O\n0.207731 0.154804 0.993781 O\n0.207731 0.845196 0.993781 O\n0.707731 0.345196 0.006219 O\n0.707731 0.654804 0.006219 O\n0.421217 0.256094 0.374280 O\n0.421217 0.743906 0.374280 O\n0.921217 0.243906 0.625720 O\n0.921217 0.756094 0.625720 O\n0.660199 0.000000 0.332100 O\n0.160199 0.500000 0.667900 O\n0.489530 0.197979 0.242073 O\n0.489530 0.802021 0.242073 O\n0.989530 0.302021 0.757927 O\n0.989530 0.697979 0.757927 O\n0.457778 0.500000 0.225199 O\n0.957778 0.000000 0.774801 O\n0.350243 0.295752 0.124063 O\n0.350243 0.704248 0.124063 O\n0.850243 0.204248 0.875937 O\n0.850243 0.795752 0.875937 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.08425597152442853,
"volume": 617.1669385465874,
"volume_molar": 7.1474349545111915,
"formula_full": "Rb4 Be8 B12 O28",
"formula_reduced": "RbBe2B3O7",
"formula_anonymous": "AB2C3D7",
"energy": -402.85473011,
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"updated_at": "2021-11-28T01:37:24.869000Z",
"spacegroup": 31
},
{
"id": "mp-556393",
"created_at": "2022-09-04T14:41:22.063101Z",
"structure_string": "Rb4 Be16 B12 O36\n1.0\n6.429711 0.000000 0.000000\n0.000000 8.530284 0.000000\n0.000000 0.000000 13.353195\nRb Be B O\n4 16 12 36\ndirect\n0.174176 0.933289 0.750000 Rb\n0.825824 0.066711 0.250000 Rb\n0.674176 0.566711 0.250000 Rb\n0.325824 0.433289 0.750000 Rb\n0.857219 0.276419 0.857138 Be\n0.093653 0.438181 0.057202 Be\n0.406347 0.938181 0.057202 Be\n0.593653 0.061819 0.942798 Be\n0.406347 0.938181 0.442798 Be\n0.906347 0.561819 0.942798 Be\n0.642781 0.776419 0.857138 Be\n0.142781 0.723581 0.357138 Be\n0.642781 0.776419 0.642862 Be\n0.093653 0.438181 0.442798 Be\n0.357219 0.223581 0.357138 Be\n0.593653 0.061819 0.557202 Be\n0.357219 0.223581 0.142862 Be\n0.906347 0.561819 0.557202 Be\n0.142781 0.723581 0.142862 Be\n0.857219 0.276419 0.642862 Be\n0.689478 0.047893 0.750000 B\n0.310522 0.952107 0.250000 B\n0.189478 0.452107 0.250000 B\n0.197104 0.177175 0.964601 B\n0.302896 0.677175 0.964601 B\n0.197104 0.177175 0.535399 B\n0.802896 0.822825 0.464601 B\n0.302896 0.677175 0.535399 B\n0.810522 0.547893 0.750000 B\n0.802896 0.822825 0.035399 B\n0.697104 0.322825 0.035399 B\n0.697104 0.322825 0.464601 B\n0.349745 0.028572 0.161169 O\n0.340450 0.053328 0.536308 O\n0.159550 0.553328 0.963692 O\n0.849745 0.471428 0.838831 O\n0.686221 0.236539 0.554144 O\n0.582288 0.290412 0.117459 O\n0.813779 0.736539 0.554144 O\n0.840450 0.446672 0.463692 O\n0.232618 0.801253 0.250000 O\n0.267382 0.301253 0.250000 O\n0.417712 0.709588 0.617459 O\n0.186221 0.263461 0.445856 O\n0.582288 0.290412 0.382541 O\n0.659550 0.946672 0.036308 O\n0.313779 0.763461 0.445856 O\n0.840450 0.446672 0.036308 O\n0.349745 0.028572 0.338831 O\n0.082288 0.209588 0.617459 O\n0.313779 0.763461 0.054144 O\n0.659550 0.946672 0.463692 O\n0.686221 0.236539 0.945856 O\n0.186221 0.263461 0.054144 O\n0.082288 0.209588 0.882541 O\n0.767382 0.198747 0.750000 O\n0.417712 0.709588 0.882541 O\n0.917712 0.790412 0.117459 O\n0.650255 0.971428 0.838831 O\n0.340450 0.053328 0.963692 O\n0.150255 0.528572 0.161169 O\n0.150255 0.528572 0.338831 O\n0.849745 0.471428 0.661169 O\n0.917712 0.790412 0.382541 O\n0.813779 0.736539 0.945856 O\n0.650255 0.971428 0.661169 O\n0.159550 0.553328 0.536308 O\n0.732618 0.698747 0.750000 O\n",
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"formula_full": "Rb4 Be16 B12 O36",
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0.636614 0.113791 B\n0.386209 0.124943 0.136614 B\n0.624943 0.363386 0.613791 B\n0.886209 0.375057 0.863386 B\n0.113791 0.875057 0.636614 B\n0.613791 0.624943 0.363386 B\n0.136614 0.386209 0.124943 B\n0.636614 0.113791 0.875057 B\n0.363386 0.613791 0.624943 B\n0.863386 0.886209 0.375057 B\n0.088972 0.355440 0.337960 P\n0.411027 0.644560 0.837960 P\n0.911027 0.855440 0.162040 P\n0.337960 0.088972 0.355440 P\n0.588973 0.144560 0.662040 P\n0.837960 0.411027 0.644560 P\n0.162040 0.911027 0.855440 P\n0.662040 0.588973 0.144560 P\n0.355440 0.337960 0.088972 P\n0.855440 0.162040 0.911027 P\n0.144560 0.662040 0.588973 P\n0.644560 0.837960 0.411027 P\n0.088206 0.605452 0.160479 P\n0.411794 0.394548 0.660479 P\n0.911794 0.105452 0.339521 P\n0.160479 0.088206 0.605452 P\n0.588206 0.894548 0.839521 P\n0.660479 0.411794 0.394548 P\n0.339521 0.911794 0.105452 P\n0.839521 0.588206 0.894548 P\n0.605452 0.160479 0.088206 P\n0.105452 0.339521 0.911794 P\n0.894548 0.839521 0.588206 P\n0.394548 0.660479 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O\n0.879973 0.999678 0.394890 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-Na-O-P",
"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1192.91246742,
"energy_per_atom": -7.455702921375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.21246742,
"band_gap": 1.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
}
]
}