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{
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{
"id": "mp-736386",
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"structure_string": "V4 H96 C16 N16 Cl28\n1.0\n7.389582 0.000000 0.000000\n0.000000 16.153216 0.000000\n0.000000 12.349283 15.793615\nV H C N Cl\n4 96 16 16 28\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.433053 0.968238 0.155216 H\n0.566947 0.031762 0.844784 H\n0.433053 0.031762 0.344784 H\n0.566947 0.968238 0.655216 H\n0.434129 0.942907 0.085484 H\n0.565871 0.057093 0.914516 H\n0.434129 0.057093 0.414516 H\n0.565871 0.942907 0.585484 H\n0.626786 0.959418 0.119811 H\n0.373214 0.040582 0.880189 H\n0.626786 0.040582 0.380189 H\n0.373214 0.959418 0.619811 H\n0.133275 0.789698 0.882216 H\n0.866725 0.210302 0.117784 H\n0.133275 0.210302 0.617784 H\n0.866725 0.789698 0.382216 H\n0.056291 0.803672 0.953101 H\n0.943709 0.196328 0.046899 H\n0.056291 0.196328 0.546899 H\n0.943709 0.803672 0.453101 H\n0.137975 0.908008 0.859756 H\n0.862025 0.091992 0.140244 H\n0.137975 0.091992 0.640244 H\n0.862025 0.908008 0.359756 H\n0.442288 0.527566 0.118613 H\n0.557712 0.472434 0.881387 H\n0.442288 0.472434 0.381387 H\n0.557712 0.527566 0.618613 H\n0.476208 0.558182 0.023426 H\n0.523792 0.441818 0.976574 H\n0.476208 0.441818 0.476574 H\n0.523792 0.558182 0.523426 H\n0.649999 0.554377 0.079302 H\n0.350001 0.445623 0.920698 H\n0.649999 0.445623 0.420698 H\n0.350001 0.554377 0.579302 H\n0.866917 0.401977 0.219616 H\n0.133083 0.598023 0.780384 H\n0.866917 0.598023 0.280384 H\n0.133083 0.401977 0.719616 H\n0.842203 0.316213 0.323890 H\n0.157797 0.683787 0.676110 H\n0.842203 0.683787 0.176110 H\n0.157797 0.316213 0.823890 H\n0.927615 0.275582 0.271693 H\n0.072385 0.724418 0.728307 H\n0.927615 0.724418 0.228307 H\n0.072385 0.275582 0.771693 H\n0.402391 0.774002 0.197480 H\n0.597609 0.225998 0.802520 H\n0.402391 0.225998 0.302520 H\n0.597609 0.774002 0.697480 H\n0.470851 0.800058 0.268874 H\n0.529149 0.199942 0.731126 H\n0.470851 0.199942 0.231126 H\n0.529149 0.800058 0.768874 H\n0.637310 0.783219 0.213619 H\n0.362690 0.216781 0.786381 H\n0.637310 0.216781 0.286381 H\n0.362690 0.783219 0.713619 H\n0.785866 0.801870 0.901452 H\n0.214134 0.198130 0.098548 H\n0.785866 0.198130 0.598548 H\n0.214134 0.801870 0.401452 H\n0.837457 0.939229 0.828429 H\n0.162543 0.060771 0.171571 H\n0.837457 0.060771 0.671571 H\n0.162543 0.939229 0.328429 H\n0.882225 0.853693 0.800830 H\n0.117775 0.146307 0.199170 H\n0.882225 0.146307 0.699170 H\n0.117775 0.853693 0.300830 H\n0.481620 0.697401 0.072582 H\n0.518380 0.302599 0.927418 H\n0.481620 0.302599 0.427418 H\n0.518380 0.697401 0.572582 H\n0.600843 0.732278 0.980972 H\n0.399157 0.267722 0.019028 H\n0.600843 0.267722 0.519028 H\n0.399157 0.732278 0.480972 H\n0.361053 0.713130 0.987251 H\n0.638947 0.286870 0.012749 H\n0.361053 0.286870 0.512749 H\n0.638947 0.713130 0.487251 H\n0.164340 0.428218 0.224381 H\n0.835660 0.571782 0.775619 H\n0.164340 0.571782 0.275619 H\n0.835660 0.428218 0.724381 H\n0.196065 0.292095 0.312970 H\n0.803935 0.707905 0.687030 H\n0.196065 0.707905 0.187030 H\n0.803935 0.292095 0.812970 H\n0.106753 0.379977 0.330455 H\n0.893247 0.620023 0.669545 H\n0.106753 0.620023 0.169545 H\n0.893247 0.379977 0.830455 H\n0.502052 0.812687 0.209997 C\n0.497948 0.187313 0.790003 C\n0.502052 0.187313 0.290003 C\n0.497948 0.812687 0.709997 C\n0.877743 0.860580 0.851864 C\n0.122257 0.139420 0.148136 C\n0.877743 0.139420 0.648136 C\n0.122257 0.860580 0.351864 C\n0.487117 0.687976 0.023179 C\n0.512883 0.312024 0.976821 C\n0.487117 0.312024 0.476821 C\n0.512883 0.687976 0.523179 C\n0.112942 0.361831 0.286211 C\n0.887058 0.638169 0.713789 C\n0.112942 0.638169 0.213789 C\n0.887058 0.361831 0.786211 C\n0.498779 0.927536 0.138116 N\n0.501221 0.072464 0.861884 N\n0.498779 0.072464 0.361884 N\n0.501221 0.927536 0.638116 N\n0.062937 0.839289 0.889055 N\n0.937063 0.160711 0.110945 N\n0.062937 0.160711 0.610945 N\n0.937063 0.839289 0.389055 N\n0.515051 0.575126 0.063270 N\n0.484949 0.424874 0.936730 N\n0.515051 0.424874 0.436730 N\n0.484949 0.575126 0.563270 N\n0.925729 0.337644 0.274274 N\n0.074271 0.662356 0.725726 N\n0.925729 0.662356 0.225726 N\n0.074271 0.337644 0.774274 N\n0.780277 0.873432 0.026060 Cl\n0.219723 0.126568 0.973940 Cl\n0.780277 0.126568 0.473940 Cl\n0.219723 0.873432 0.526060 Cl\n0.989422 0.087251 0.849191 Cl\n0.010578 0.912749 0.150809 Cl\n0.989422 0.912749 0.650809 Cl\n0.010578 0.087251 0.349191 Cl\n0.241336 0.888979 0.015725 Cl\n0.758664 0.111021 0.984275 Cl\n0.241336 0.111021 0.484275 Cl\n0.758664 0.888979 0.515725 Cl\n0.019662 0.412405 0.936459 Cl\n0.980338 0.587595 0.063541 Cl\n0.019662 0.587595 0.563541 Cl\n0.980338 0.412405 0.436459 Cl\n0.781102 0.369559 0.101479 Cl\n0.218898 0.630441 0.898521 Cl\n0.781102 0.630441 0.398521 Cl\n0.218898 0.369559 0.601479 Cl\n0.759217 0.606700 0.906150 Cl\n0.240783 0.393300 0.093850 Cl\n0.759217 0.393300 0.593850 Cl\n0.240783 0.606700 0.406150 Cl\n0.613435 0.500000 0.250000 Cl\n0.386565 0.500000 0.750000 Cl\n0.619833 0.000000 0.250000 Cl\n0.380167 0.000000 0.750000 Cl\n",
"nsites": 160,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-V",
"density": 1.5057587809027695,
"density_atomic": 0.08487104750534251,
"volume": 1885.21297548411,
"volume_molar": 7.095636188089838,
"formula_full": "V4 H96 C16 N16 Cl28",
"formula_reduced": "VH24C4N4Cl7",
"formula_anonymous": "AB4C4D7E24",
"energy": -794.88759898,
"energy_per_atom": -4.968047493625,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -771.91959898,
"band_gap": 0.1459,
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"is_magnetic": true,
"total_magnetization": 8.2710081,
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"updated_at": "2021-11-28T01:35:33.704000Z",
"spacegroup": 13
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 Si\n0.892921 0.343157 0.399621 Si\n0.392921 0.343157 0.100379 Si\n0.892921 0.156843 0.899621 Si\n0.607079 0.843157 0.399621 Si\n0.107079 0.656843 0.600379 Si\n0.104070 0.110696 0.860133 Si\n0.604070 0.389304 0.139867 Si\n0.895930 0.610696 0.639867 Si\n0.395930 0.889304 0.360133 Si\n0.895930 0.889304 0.139867 Si\n0.395930 0.610696 0.860133 Si\n0.104070 0.389304 0.360133 Si\n0.604070 0.110696 0.639867 Si\n0.141160 0.615407 0.384008 Si\n0.641160 0.884593 0.615992 Si\n0.858840 0.115407 0.115992 Si\n0.358840 0.384593 0.884008 Si\n0.858840 0.384593 0.615992 Si\n0.358840 0.115407 0.384008 Si\n0.141160 0.884593 0.884008 Si\n0.641160 0.615407 0.115992 Si\n0.426009 0.373245 0.678333 Si\n0.926009 0.126755 0.321667 Si\n0.573991 0.873245 0.821667 Si\n0.073991 0.626755 0.178333 Si\n0.573991 0.626755 0.321667 Si\n0.073991 0.873245 0.678333 Si\n0.426009 0.126755 0.178333 Si\n0.926009 0.373245 0.821667 Si\n0.322251 0.922001 0.149859 Si\n0.822251 0.577999 0.850141 Si\n0.677749 0.422001 0.350141 Si\n0.177749 0.077999 0.649859 Si\n0.677749 0.077999 0.850141 Si\n0.177749 0.422001 0.149859 Si\n0.322251 0.577999 0.649859 Si\n0.822251 0.922001 0.350141 Si\n0.983085 0.393612 0.338364 O\n0.483085 0.106388 0.661636 O\n0.016915 0.893612 0.161636 O\n0.516915 0.606388 0.838364 O\n0.016915 0.606388 0.661636 O\n0.516915 0.893612 0.338364 O\n0.983085 0.106388 0.838364 O\n0.483085 0.393612 0.161636 O\n0.643277 0.496570 0.105861 O\n0.143277 0.003430 0.894139 O\n0.356723 0.996570 0.394139 O\n0.856723 0.503430 0.605861 O\n0.356723 0.503430 0.894139 O\n0.856723 0.996570 0.105861 O\n0.643277 0.003430 0.605861 O\n0.143277 0.496570 0.394139 O\n0.913546 0.156084 0.016224 O\n0.413546 0.343916 0.983776 O\n0.086454 0.656084 0.483776 O\n0.586454 0.843916 0.516224 O\n0.086454 0.843916 0.983776 O\n0.586454 0.656084 0.016224 O\n0.913546 0.343916 0.516224 O\n0.413546 0.156084 0.483776 O\n0.253290 0.340042 0.866134 O\n0.753290 0.159958 0.133866 O\n0.746710 0.840042 0.633866 O\n0.246710 0.659958 0.366134 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O\n0.340087 0.457938 0.660367 O\n0.159913 0.542062 0.160367 O\n0.659913 0.957938 0.839633 O\n0.387197 0.627242 0.567528 O\n0.887197 0.872758 0.432472 O\n0.612803 0.127242 0.932472 O\n0.112803 0.372758 0.067528 O\n0.612803 0.372758 0.432472 O\n0.112803 0.127242 0.567528 O\n0.387197 0.872758 0.067528 O\n0.887197 0.627242 0.932472 O\n0.702771 0.909479 0.370337 O\n0.202771 0.590521 0.629663 O\n0.297229 0.409479 0.129663 O\n0.797229 0.090521 0.870337 O\n0.297229 0.090521 0.629663 O\n0.797229 0.409479 0.370337 O\n0.702771 0.590521 0.870337 O\n0.202771 0.909479 0.129663 O\n0.627852 0.187907 0.557768 O\n0.127852 0.312093 0.442232 O\n0.372148 0.687907 0.942232 O\n0.872148 0.812093 0.057768 O\n0.372148 0.812093 0.442232 O\n0.872148 0.687907 0.557768 O\n0.627852 0.312093 0.057768 O\n0.127852 0.187907 0.942232 O\n0.436578 0.146436 0.296485 O\n0.936578 0.353564 0.703515 O\n0.563422 0.646436 0.203515 O\n0.063422 0.853564 0.796485 O\n0.563422 0.853564 0.703515 O\n0.063422 0.646436 0.296485 O\n0.436578 0.353564 0.796485 O\n0.936578 0.146436 0.203515 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.7259424881750096,
"density_atomic": 0.06222181470382804,
"volume": 2571.445412860265,
"volume_molar": 9.678503895563018,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1218.6019388,
"energy_per_atom": -7.6162621175,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1152.6499388,
"band_gap": 4.1926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.959000Z",
"spacegroup": 61
},
{
"id": "mp-778470",
"created_at": "2022-09-04T14:45:31.676748Z",
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0.167250 Mn\n0.367880 0.375773 0.832750 Mn\n0.509410 0.751585 0.123863 Mn\n0.509857 0.734829 0.458436 Mn\n0.501935 0.748331 0.795975 Mn\n0.498065 0.251669 0.295975 Mn\n0.490590 0.248415 0.623863 Mn\n0.490143 0.265171 0.958436 Mn\n0.632120 0.624227 0.332750 Mn\n0.624227 0.632120 0.667250 Mn\n0.629362 0.629362 0.000000 Mn\n0.625761 0.876908 0.249127 Mn\n0.625362 0.374638 0.750000 Mn\n0.626595 0.880429 0.586158 Mn\n0.622941 0.879912 0.919425 Mn\n0.620088 0.122941 0.169425 Mn\n0.623092 0.125761 0.499127 Mn\n0.619571 0.126595 0.836158 Mn\n0.748415 0.009410 0.373863 Mn\n0.765171 0.009857 0.708436 Mn\n0.751669 0.001935 0.045975 Mn\n0.748331 0.501935 0.204025 Mn\n0.734829 0.509857 0.541564 Mn\n0.751585 0.509410 0.876137 Mn\n0.879912 0.622941 0.080575 Mn\n0.880429 0.626595 0.413842 Mn\n0.876908 0.625761 0.750873 Mn\n0.874239 0.376908 0.000873 Mn\n0.877059 0.379912 0.330575 Mn\n0.873405 0.380429 0.663842 Mn\n0.874638 0.874638 0.500000 Mn\n0.870638 0.129362 0.250000 Mn\n0.875773 0.132120 0.582750 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O\n0.885679 0.360963 0.924098 O\n",
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"elements": [
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"density": 4.442862197149812,
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"formula_full": "Mn64 O96",
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"updated_at": "2021-11-28T01:37:04.790000Z",
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},
{
"id": "mp-735783",
"created_at": "2022-09-04T14:40:24.039529Z",
"structure_string": "Ba4 Na4 Fe16 P24 H12 O100\n1.0\n9.424024 0.000000 -0.306487\n0.000000 22.913140 0.000000\n-0.005591 0.000000 9.141725\nBa Na Fe P H O\n4 4 16 24 12 100\ndirect\n0.342145 0.082490 0.963413 Ba\n0.657855 0.582490 0.536587 Ba\n0.657855 0.917510 0.036587 Ba\n0.342145 0.417510 0.463413 Ba\n0.285544 0.511362 0.881314 Na\n0.714456 0.011362 0.618686 Na\n0.714456 0.488638 0.118686 Na\n0.285544 0.988638 0.381314 Na\n0.082769 0.210890 0.718112 Fe\n0.917231 0.710890 0.781888 Fe\n0.917231 0.789110 0.281888 Fe\n0.082769 0.289110 0.218112 Fe\n0.834341 0.124337 0.459836 Fe\n0.165659 0.624337 0.040164 Fe\n0.165659 0.875663 0.540164 Fe\n0.834341 0.375663 0.959836 Fe\n0.336580 0.375926 0.966981 Fe\n0.663420 0.875926 0.533019 Fe\n0.663420 0.624074 0.033019 Fe\n0.336580 0.124074 0.466981 Fe\n0.582002 0.208475 0.206338 Fe\n0.417998 0.708475 0.293662 Fe\n0.417998 0.791525 0.793662 Fe\n0.582002 0.291525 0.706338 Fe\n0.832121 0.251880 0.961141 P\n0.167879 0.751880 0.538859 P\n0.167879 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"elements": [
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"formula_full": "Ba4 Na4 Fe16 P24 H12 O100",
"formula_reduced": "BaNaFe4P6H3O25",
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"updated_at": "2021-11-28T01:34:53.854000Z",
"spacegroup": 14
},
{
"id": "mp-15126",
"created_at": "2022-09-04T14:46:54.927834Z",
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"elements": [
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"density": 3.178096568751881,
"density_atomic": 0.058603325026929394,
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"updated_at": "2021-11-28T01:37:45.269000Z",
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},
{
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"created_at": "2022-09-04T14:41:14.043411Z",
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"elements": [
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],
"chemical_system": "B-O-Tb",
"density": 5.161391680735316,
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"formula_full": "Tb16 B48 O96",
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"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:35:14.037000Z",
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},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 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O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
"energy_per_atom": -7.776444155750001,
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"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
"id": "mp-1199657",
"created_at": "2022-09-04T14:44:41.766750Z",
"structure_string": "Ta12 H80 C16 Br32 N4 O16\n1.0\n0.000000 -12.821100 0.000000\n-12.539828 -6.410550 0.000000\n-0.896465 -6.410550 -15.004760\nTa H C Br N O\n12 80 16 32 4 16\ndirect\n0.114180 0.230376 0.613955 Ta\n0.958511 0.269624 0.886045 Ta\n0.885820 0.769624 0.386045 Ta\n0.041489 0.730376 0.113955 Ta\n0.971740 0.134589 0.767332 Ta\n0.873661 0.365411 0.732668 Ta\n0.028260 0.865411 0.232668 Ta\n0.126339 0.634589 0.267332 Ta\n0.198801 0.134528 0.766864 Ta\n0.100194 0.365472 0.733136 Ta\n0.801199 0.865472 0.233136 Ta\n0.899806 0.634528 0.266864 Ta\n0.269747 0.225103 0.425581 H\n0.920431 0.274897 0.074419 H\n0.730253 0.774897 0.574419 H\n0.079569 0.725103 0.925581 H\n0.165086 0.190217 0.427526 H\n0.782829 0.309783 0.072474 H\n0.834914 0.809783 0.572474 H\n0.217171 0.690217 0.927526 H\n0.815051 0.022711 0.784151 H\n0.621913 0.477289 0.715849 H\n0.184949 0.977289 0.215849 H\n0.378087 0.522711 0.284151 H\n0.940307 0.928285 0.794315 H\n0.662906 0.571715 0.705685 H\n0.059693 0.071715 0.205685 H\n0.337094 0.428285 0.294315 H\n0.423841 0.934839 0.756888 H\n0.115568 0.565161 0.743112 H\n0.576159 0.065161 0.243112 H\n0.884432 0.434839 0.256888 H\n0.450100 0.021837 0.782198 H\n0.254135 0.478163 0.717802 H\n0.549900 0.978163 0.217802 H\n0.745865 0.521837 0.282198 H\n0.378354 0.587087 0.830568 H\n0.796009 0.912913 0.669432 H\n0.621646 0.412913 0.169432 H\n0.203991 0.087087 0.330568 H\n0.393541 0.693446 0.814536 H\n0.901523 0.806554 0.685464 H\n0.606459 0.306554 0.185464 H\n0.098477 0.193446 0.314536 H\n0.619725 0.681938 0.869804 H\n0.171466 0.818062 0.630196 H\n0.380275 0.318062 0.130196 H\n0.828534 0.181938 0.369804 H\n0.683966 0.779183 0.842026 H\n0.305176 0.720817 0.657974 H\n0.316034 0.220817 0.157974 H\n0.694824 0.279183 0.342026 H\n0.761364 0.649750 0.889611 H\n0.300725 0.850250 0.610389 H\n0.238636 0.350250 0.110389 H\n0.699275 0.149750 0.389611 H\n0.659745 0.878158 0.946968 H\n0.484872 0.621842 0.553032 H\n0.340255 0.121842 0.053032 H\n0.515128 0.378158 0.446968 H\n0.600589 0.845539 0.064956 H\n0.511084 0.654461 0.435044 H\n0.399411 0.154461 0.935044 H\n0.488916 0.345539 0.564956 H\n0.751203 0.758023 0.996934 H\n0.506161 0.741977 0.503066 H\n0.248797 0.241977 0.003066 H\n0.493839 0.258023 0.496934 H\n0.551749 0.694958 0.115596 H\n0.362303 0.805042 0.384404 H\n0.448251 0.305042 0.884404 H\n0.637697 0.194958 0.615596 H\n0.538706 0.628454 0.040886 H\n0.208047 0.871546 0.459114 H\n0.461294 0.371546 0.959114 H\n0.791953 0.128454 0.540886 H\n0.689208 0.604557 0.040112 H\n0.333877 0.895443 0.459888 H\n0.310792 0.395443 0.959888 H\n0.666123 0.104557 0.540112 H\n0.422063 0.783608 0.975858 H\n0.181529 0.716392 0.524142 H\n0.577937 0.216392 0.024142 H\n0.818471 0.283608 0.475858 H\n0.417730 0.866906 0.046920 H\n0.331556 0.633094 0.453080 H\n0.582270 0.133094 0.953080 H\n0.668444 0.366906 0.546920 H\n0.472846 0.889729 0.927369 H\n0.289943 0.610271 0.572631 H\n0.527154 0.110271 0.072631 H\n0.710057 0.389729 0.427369 H\n0.671183 0.712723 0.888661 C\n0.272567 0.787277 0.611339 C\n0.328817 0.287277 0.111339 C\n0.727433 0.212723 0.388661 C\n0.656756 0.813585 0.998907 C\n0.469248 0.686415 0.501093 C\n0.343244 0.186415 0.001093 C\n0.530752 0.313585 0.498907 C\n0.593893 0.664084 0.049201 C\n0.307177 0.835916 0.450799 C\n0.406107 0.335916 0.950799 C\n0.692823 0.164084 0.549201 C\n0.467549 0.829475 0.982843 C\n0.279867 0.670525 0.517157 C\n0.532451 0.170525 0.017157 C\n0.720133 0.329475 0.482843 C\n0.050041 0.082346 0.602012 Br\n0.734399 0.417654 0.897988 Br\n0.949959 0.917654 0.397988 Br\n0.265601 0.582346 0.102012 Br\n0.337439 0.080047 0.602171 Br\n0.019656 0.419953 0.897829 Br\n0.662561 0.919953 0.397829 Br\n0.980344 0.580047 0.102171 Br\n0.158418 0.960591 0.794632 Br\n0.913641 0.539409 0.705368 Br\n0.841582 0.039409 0.205368 Br\n0.086359 0.460591 0.294632 Br\n0.861549 0.129056 0.940488 Br\n0.931093 0.370944 0.559512 Br\n0.138451 0.870944 0.059512 Br\n0.068907 0.629056 0.440488 Br\n0.143471 0.129890 0.940072 Br\n0.213432 0.370110 0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
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"C",
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],
"chemical_system": "Br-C-H-N-O-Ta",
"density": 3.6572386883212014,
"density_atomic": 0.06632451183985952,
"volume": 2412.3811176525487,
"volume_molar": 9.079811660793606,
"formula_full": "Ta12 H80 C16 Br32 N4 O16",
"formula_reduced": "Ta3H20C4Br8NO4",
"formula_anonymous": "AB3C4D4E8F20",
"energy": -858.68431337,
"energy_per_atom": -5.3667769585625,
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"band_gap": 1.4781,
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"updated_at": "2021-11-28T01:36:44.414000Z",
"spacegroup": 15
},
{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 Si\n0.157475 0.086900 0.660385 Si\n0.657475 0.086900 0.839615 Si\n0.157475 0.413100 0.160385 Si\n0.342525 0.586900 0.660385 Si\n0.842525 0.913100 0.339615 Si\n0.402108 0.371866 0.689947 Si\n0.902108 0.128134 0.310053 Si\n0.597892 0.871866 0.810053 Si\n0.097892 0.628134 0.189947 Si\n0.597892 0.628134 0.310053 Si\n0.097892 0.871866 0.689947 Si\n0.402108 0.128134 0.189947 Si\n0.902108 0.371866 0.810053 Si\n0.157989 0.594167 0.393945 Si\n0.657989 0.905833 0.606055 Si\n0.842011 0.094167 0.106055 Si\n0.342011 0.405833 0.893945 Si\n0.842011 0.405833 0.606055 Si\n0.342011 0.094167 0.393945 Si\n0.157989 0.905833 0.893945 Si\n0.657989 0.594167 0.106055 Si\n0.080414 0.112748 0.869637 Si\n0.580414 0.387252 0.130363 Si\n0.919586 0.612748 0.630363 Si\n0.419586 0.887252 0.369637 Si\n0.919586 0.887252 0.130363 Si\n0.419586 0.612748 0.869637 Si\n0.080414 0.387252 0.369637 Si\n0.580414 0.112748 0.630363 Si\n0.635000 0.675790 0.902996 Si\n0.135000 0.824210 0.097004 Si\n0.365000 0.175790 0.597004 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{
"id": "mp-849797",
"created_at": "2022-09-04T14:42:47.693388Z",
"structure_string": "B48 H80 C16 S8 Br8\n1.0\n9.748286 0.000000 0.000000\n0.000000 9.891919 0.000000\n0.000000 0.000000 19.355303\nB H C S Br\n48 80 16 8 8\ndirect\n0.012364 0.388529 0.360231 B\n0.016572 0.572454 0.477346 B\n0.020128 0.900473 0.049156 B\n0.057559 0.038830 0.104087 B\n0.068771 0.551514 0.330606 B\n0.072120 0.664324 0.403209 B\n0.135479 0.326800 0.420239 B\n0.136982 0.441120 0.490872 B\n0.189481 0.420201 0.346960 B\n0.194848 0.601898 0.463398 B\n0.225842 0.589319 0.373398 B\n0.231614 0.549354 0.928258 B\n0.268386 0.450646 0.428258 B\n0.274158 0.410681 0.873398 B\n0.305152 0.398102 0.963398 B\n0.310519 0.579799 0.846960 B\n0.363018 0.558880 0.990872 B\n0.364521 0.673200 0.920239 B\n0.427880 0.335676 0.903209 B\n0.431229 0.448486 0.830606 B\n0.442441 0.961170 0.604087 B\n0.479872 0.099527 0.549156 B\n0.483428 0.427546 0.977346 B\n0.487636 0.611471 0.860231 B\n0.512364 0.111471 0.639769 B\n0.516572 0.927546 0.522654 B\n0.520128 0.599527 0.950844 B\n0.557559 0.461170 0.895913 B\n0.568771 0.948486 0.669394 B\n0.572120 0.835676 0.596791 B\n0.635479 0.173200 0.579761 B\n0.636982 0.058880 0.509128 B\n0.689481 0.079799 0.653040 B\n0.694848 0.898102 0.536602 B\n0.725842 0.910681 0.626602 B\n0.731614 0.950646 0.071742 B\n0.768386 0.049354 0.571742 B\n0.774158 0.089319 0.126602 B\n0.805152 0.101898 0.036602 B\n0.810519 0.920201 0.153040 B\n0.863018 0.941120 0.009128 B\n0.864521 0.826800 0.079761 B\n0.927880 0.164324 0.096791 B\n0.931229 0.051514 0.169394 B\n0.942441 0.538830 0.395913 B\n0.979872 0.400473 0.450844 B\n0.983428 0.072454 0.022654 B\n0.987636 0.888529 0.139769 B\n0.030930 0.540854 0.627994 H\n0.043843 0.127913 0.977021 H\n0.050129 0.813195 0.176345 H\n0.055775 0.880288 0.879782 H\n0.045632 0.591027 0.273425 H\n0.048911 0.782546 0.396970 H\n0.066156 0.405835 0.688560 H\n0.052190 0.938057 0.560588 H\n0.084836 0.990802 0.694128 H\n0.089732 0.574694 0.082788 H\n0.106240 0.833818 0.021127 H\n0.116000 0.583021 0.939253 H\n0.160173 0.208817 0.426831 H\n0.165976 0.567636 0.167121 H\n0.181867 0.061776 0.538624 H\n0.190726 0.892236 0.504354 H\n0.196808 0.432799 0.106314 H\n0.215880 0.114881 0.674714 H\n0.248412 0.983231 0.736840 H\n0.239881 0.324913 0.999903 H\n0.260119 0.675087 0.499903 H\n0.251588 0.016769 0.236840 H\n0.284120 0.885119 0.174714 H\n0.303192 0.567201 0.606314 H\n0.309274 0.107764 0.004354 H\n0.318133 0.938224 0.038624 H\n0.334024 0.432364 0.667121 H\n0.339827 0.791183 0.926831 H\n0.384000 0.416979 0.439253 H\n0.393760 0.166182 0.521127 H\n0.410268 0.425306 0.582788 H\n0.415164 0.009198 0.194128 H\n0.447810 0.061943 0.060588 H\n0.433844 0.594165 0.188560 H\n0.451089 0.217454 0.896970 H\n0.454368 0.408973 0.773425 H\n0.444225 0.119712 0.379782 H\n0.449871 0.186805 0.676345 H\n0.456157 0.872087 0.477021 H\n0.469070 0.459146 0.127994 H\n0.530930 0.959146 0.372006 H\n0.543843 0.372087 0.022979 H\n0.550129 0.686805 0.823655 H\n0.555775 0.619712 0.120218 H\n0.545632 0.908973 0.726575 H\n0.548911 0.717454 0.603030 H\n0.566156 0.094165 0.311440 H\n0.552190 0.561943 0.439412 H\n0.584836 0.509198 0.305872 H\n0.589732 0.925306 0.917212 H\n0.606240 0.666182 0.978873 H\n0.616000 0.916979 0.060747 H\n0.660173 0.291183 0.573169 H\n0.665976 0.932364 0.832879 H\n0.681867 0.438224 0.461376 H\n0.690726 0.607764 0.495646 H\n0.696808 0.067201 0.893686 H\n0.715880 0.385119 0.325286 H\n0.748412 0.516769 0.263160 H\n0.739881 0.175087 0.000097 H\n0.760119 0.824913 0.500097 H\n0.751588 0.483231 0.763160 H\n0.784120 0.614881 0.825286 H\n0.803192 0.932799 0.393686 H\n0.809274 0.392236 0.995646 H\n0.818133 0.561776 0.961376 H\n0.834024 0.067636 0.332879 H\n0.839827 0.708817 0.073169 H\n0.884000 0.083021 0.560747 H\n0.893760 0.333818 0.478873 H\n0.910268 0.074694 0.417212 H\n0.915164 0.490802 0.805872 H\n0.947810 0.438057 0.939412 H\n0.933844 0.905835 0.811440 H\n0.951089 0.282546 0.103030 H\n0.954368 0.091027 0.226575 H\n0.944225 0.380288 0.620218 H\n0.949871 0.313195 0.323655 H\n0.956157 0.627913 0.522979 H\n0.969070 0.040854 0.872006 H\n0.039599 0.431534 0.634936 C\n0.160832 0.955083 0.548566 C\n0.179360 0.541220 0.112407 C\n0.195335 0.009948 0.688749 C\n0.304665 0.990052 0.188749 C\n0.320640 0.458780 0.612407 C\n0.339168 0.044917 0.048566 C\n0.460401 0.568466 0.134936 C\n0.539599 0.068466 0.365064 C\n0.660832 0.544917 0.451434 C\n0.679360 0.958780 0.887593 C\n0.695335 0.490052 0.311251 C\n0.804665 0.509948 0.811251 C\n0.820640 0.041220 0.387593 C\n0.839168 0.455083 0.951434 C\n0.960401 0.931534 0.865064 C\n0.174169 0.366724 0.580316 S\n0.240538 0.101037 0.122055 S\n0.259462 0.898963 0.622055 S\n0.325831 0.633276 0.080316 S\n0.674169 0.133276 0.419684 S\n0.740538 0.398963 0.877945 S\n0.759462 0.601037 0.377945 S\n0.825831 0.866724 0.919684 S\n0.132599 0.296914 0.826502 Br\n0.204934 0.668689 0.771596 Br\n0.295066 0.331311 0.271596 Br\n0.367401 0.703086 0.326502 Br\n0.632599 0.203086 0.173498 Br\n0.704934 0.831311 0.228404 Br\n0.795066 0.168689 0.728404 Br\n0.867401 0.796914 0.673498 Br\n",
"nsites": 160,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"Br"
],
"chemical_system": "B-Br-C-H-S",
"density": 1.5013453068178624,
"density_atomic": 0.08572573048431836,
"volume": 1866.4174582830587,
"volume_molar": 7.0248929066887555,
"formula_full": "B48 H80 C16 S8 Br8",
"formula_reduced": "B6H10C2SBr",
"formula_anonymous": "ABC2D6E10",
"energy": -832.58916323,
"energy_per_atom": -5.2036822701875005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -824.2931632299999,
"band_gap": 4.5166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.340000Z",
"spacegroup": 19
}
]
}