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{
"id": "mp-1307757",
"created_at": "2022-09-04T14:42:29.256282Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n-4.026532 3.868294 0.000076\n-4.024608 -3.866518 0.000028\n-2.013396 1.934209 10.026086\nSr La Mn O\n4 2 4 14\ndirect\n0.180949 0.500021 0.638195 Sr\n0.681038 0.000044 0.637866 Sr\n0.005138 0.500005 0.989842 Sr\n0.504848 0.000030 0.990295 Sr\n0.317298 0.999992 0.365405 La\n0.817654 0.500002 0.364727 La\n0.098572 0.000055 0.802976 Mn\n0.403237 0.499987 0.193511 Mn\n0.598732 0.500035 0.802605 Mn\n0.904946 0.000004 0.190091 Mn\n0.199343 0.000020 0.601467 O\n0.701662 0.500013 0.596648 O\n0.303215 0.499941 0.393381 O\n0.805473 0.999963 0.389006 O\n0.497668 0.499953 0.004680 O\n0.000066 0.000048 0.999795 O\n0.862479 0.765333 0.805299 O\n0.332195 0.234677 0.805313 O\n0.347917 0.750270 0.803957 O\n0.848123 0.249714 0.803917 O\n0.631998 0.737063 0.205932 O\n0.162054 0.262883 0.205929 O\n0.151558 0.746791 0.204562 O\n0.643835 0.253156 0.204602 O\n",
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"formula_full": "Sr4 La2 Mn4 O14",
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{
"id": "mp-1233626",
"created_at": "2022-09-04T14:42:24.565189Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.791503 0.008777 -0.044111\n-2.887742 5.096640 -0.236730\n0.090816 -0.449967 14.980605\nBa Mg Ir O\n6 1 6 18\ndirect\n0.010717 0.016428 0.746741 Ba\n0.937004 0.862208 0.288656 Ba\n0.343271 0.679457 0.896174 Ba\n0.337370 0.662104 0.588566 Ba\n0.706800 0.395882 0.076964 Ba\n0.644045 0.275879 0.423694 Ba\n0.128031 0.235731 0.156506 Mg\n0.025006 0.038139 0.990976 Ir\n0.993555 0.973982 0.504062 Ir\n0.377115 0.737393 0.155273 Ir\n0.314131 0.615683 0.343736 Ir\n0.673379 0.340596 0.842394 Ir\n0.674529 0.338130 0.654743 Ir\n0.135023 0.247138 0.403074 O\n0.761912 0.967725 0.103052 O\n0.855258 0.708160 0.600425 O\n0.310369 0.122246 0.900148 O\n0.228025 0.970967 0.101067 O\n0.114179 0.728104 0.438572 O\n0.814058 0.120242 0.902551 O\n0.869233 0.209391 0.568309 O\n0.627345 0.737848 0.439187 O\n0.226265 0.434930 0.044287 O\n0.352250 0.197538 0.567808 O\n0.829335 0.652897 0.940542 O\n0.526386 0.487796 0.752426 O\n0.466839 0.495514 0.231955 O\n0.529643 0.048323 0.739221 O\n0.967640 0.488525 0.753174 O\n0.478021 0.943885 0.275016 O\n0.045350 0.496329 0.231415 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Ir-Mg-O",
"density": 8.603312264306393,
"density_atomic": 0.07014982548814662,
"volume": 441.91129178558174,
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"formula_full": "Ba6 Mg1 Ir6 O18",
"formula_reduced": "Ba6Mg(IrO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -214.81066753,
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"updated_at": "2021-11-28T01:35:44.448000Z",
"spacegroup": 1
},
{
"id": "mp-759067",
"created_at": "2022-09-04T14:42:19.126813Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n0.000138 -4.114727 0.000000\n0.000000 -0.000001 -7.978779\n6.567184 -2.057589 0.000000\nLi V O F\n8 4 8 4\ndirect\n0.666666 0.999998 0.666676 Li\n0.666666 0.500002 0.666676 Li\n0.166653 0.250000 0.666688 Li\n0.166661 0.750000 0.666667 Li\n0.003302 0.000000 0.993288 Li\n0.003302 0.500000 0.993288 Li\n0.329828 0.000000 0.340145 Li\n0.329828 0.500000 0.340145 Li\n0.496715 0.750000 0.006602 V\n0.836659 0.250000 0.326675 V\n0.496765 0.250000 0.006569 V\n0.836571 0.750000 0.326774 V\n0.506563 0.000011 0.986833 O\n0.506563 0.499989 0.986833 O\n0.826626 0.999990 0.346560 O\n0.826626 0.500010 0.346560 O\n0.995957 0.250000 0.008197 O\n0.995936 0.750000 0.008203 O\n0.337439 0.250000 0.325099 O\n0.337417 0.750000 0.325112 O\n0.166812 0.999998 0.666598 F\n0.166812 0.500002 0.666598 F\n0.666813 0.250000 0.666627 F\n0.666822 0.750000 0.666593 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.568150819045904,
"density_atomic": 0.11131640146679485,
"volume": 215.6016515424197,
"volume_molar": 5.409931223653844,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -162.09097964,
"energy_per_atom": -6.753790818333333,
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"energy_uncorrected": -147.94697964,
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"updated_at": "2021-11-28T01:35:44.612000Z",
"spacegroup": 65
},
{
"id": "mp-9763",
"created_at": "2022-09-04T14:42:27.799282Z",
"structure_string": "K4 Nb2 Cu2 S8\n1.0\n0.000000 6.682296 11.739860\n2.791113 0.000000 11.739860\n2.791113 6.682296 0.000000\nK Nb Cu S\n4 2 2 8\ndirect\n0.678522 0.678522 0.321478 K\n0.321478 0.321478 0.678522 K\n0.571478 0.571478 0.928522 K\n0.928522 0.928522 0.571478 K\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.898723 0.211885 0.300392 S\n0.589001 0.300392 0.211885 S\n0.949608 0.660999 0.351277 S\n0.038115 0.351277 0.660999 S\n0.351277 0.038115 0.949608 S\n0.660999 0.949608 0.038115 S\n0.300392 0.589001 0.898723 S\n0.211885 0.898723 0.589001 S\n",
"nsites": 16,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-K-Nb-S",
"density": 2.7522049109512037,
"density_atomic": 0.03653624747414978,
"volume": 437.92127287621315,
"volume_molar": 16.482647169118284,
"formula_full": "K4 Nb2 Cu2 S8",
"formula_reduced": "K2NbCuS4",
"formula_anonymous": "ABC2D4",
"energy": -86.72761508,
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"updated_at": "2021-11-28T01:35:51.177000Z",
"spacegroup": 70
},
{
"id": "mp-6645",
"created_at": "2022-09-04T14:42:27.802631Z",
"structure_string": "Ba14 Na14 Ca1 N6\n1.0\n0.000000 8.934455 8.934455\n8.934455 0.000000 8.934455\n8.934455 8.934455 0.000000\nBa Na Ca N\n14 14 1 6\ndirect\n0.893012 0.893012 0.893012 Ba\n0.679037 0.106988 0.106988 Ba\n0.106988 0.106988 0.679037 Ba\n0.106988 0.679037 0.106988 Ba\n0.893012 0.893012 0.320963 Ba\n0.893012 0.320963 0.893012 Ba\n0.320963 0.893012 0.893012 Ba\n0.106988 0.106988 0.106988 Ba\n0.286231 0.713769 0.286231 Ba\n0.713769 0.713769 0.286231 Ba\n0.286231 0.286231 0.713769 Ba\n0.286231 0.713769 0.713769 Ba\n0.713769 0.286231 0.286231 Ba\n0.713769 0.286231 0.713769 Ba\n0.671143 0.671143 0.671143 Na\n0.013429 0.328857 0.328857 Na\n0.328857 0.328857 0.013429 Na\n0.328857 0.013429 0.328857 Na\n0.671143 0.671143 0.986571 Na\n0.671143 0.986571 0.671143 Na\n0.986571 0.671143 0.671143 Na\n0.328857 0.328857 0.328857 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ca\n0.144691 0.855309 0.144691 N\n0.855309 0.855309 0.144691 N\n0.144691 0.144691 0.855309 N\n0.144691 0.855309 0.855309 N\n0.855309 0.144691 0.144691 N\n0.855309 0.144691 0.855309 N\n",
"nsites": 35,
"nelements": 4,
"elements": [
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"Na",
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],
"chemical_system": "Ba-Ca-N-Na",
"density": 2.757388793103726,
"density_atomic": 0.024537699939831913,
"volume": 1426.3765587574364,
"volume_molar": 24.54240118171912,
"formula_full": "Ba14 Na14 Ca1 N6",
"formula_reduced": "Ba14Na14CaN6",
"formula_anonymous": "AB6C14D14",
"energy": -108.72909834,
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"updated_at": "2021-11-28T01:35:51.135000Z",
"spacegroup": 225
},
{
"id": "mp-1034229",
"created_at": "2022-09-04T14:42:21.885985Z",
"structure_string": "Na1 Hf1 Mg14 O15\n1.0\n8.610955 0.000000 0.000000\n0.000000 8.650119 0.000000\n0.000000 0.000000 4.329941\nNa Hf Mg O\n1 1 14 15\ndirect\n-0.000068 0.000000 -0.000000 Na\n0.007591 0.500000 -0.000000 Hf\n0.500305 0.000000 -0.000000 Mg\n0.500675 0.500000 -0.000000 Mg\n0.000807 0.235727 0.500000 Mg\n0.000807 0.764273 0.500000 Mg\n0.499323 0.247599 0.500000 Mg\n0.499323 0.752401 0.500000 Mg\n0.248876 0.000000 0.500000 Mg\n0.253329 0.500000 0.500000 Mg\n0.751375 0.000000 0.500000 Mg\n0.744180 0.500000 0.500000 Mg\n0.255825 0.240085 -0.000000 Mg\n0.255825 0.759915 0.000000 Mg\n0.744844 0.242879 -0.000000 Mg\n0.744844 0.757121 -0.000000 Mg\n0.264866 0.000000 -0.000000 O\n0.735445 0.000000 -0.000000 O\n0.745753 0.500000 -0.000000 O\n0.249582 0.245550 0.500000 O\n0.249582 0.754450 0.500000 O\n0.751348 0.250918 0.500000 O\n0.751348 0.749082 0.500000 O\n0.999210 0.000000 0.500000 O\n0.994660 0.500000 0.500000 O\n0.501071 0.000000 0.500000 O\n0.500189 0.500000 0.500000 O\n0.999328 0.262966 -0.000000 O\n0.999328 0.737034 -0.000000 O\n0.500216 0.253926 -0.000000 O\n0.500216 0.746074 -0.000000 O\n",
"nsites": 31,
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"O"
],
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"density": 4.0249128284773965,
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"formula_full": "Na1 Hf1 Mg14 O15",
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"formula_anonymous": "ABC14D15",
"energy": -195.69069889,
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"spacegroup": 25
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{
"id": "mp-1176727",
"created_at": "2022-09-04T14:42:29.616706Z",
"structure_string": "Li4 Mn12 P12 O48\n1.0\n12.117170 0.000000 0.000000\n0.000000 6.768866 0.000000\n0.000000 1.128781 10.851982\nLi Mn P O\n4 12 12 48\ndirect\n0.989629 0.751137 0.749280 Li\n0.489629 0.248863 0.250720 Li\n0.500209 0.000704 0.749109 Li\n0.000209 0.999296 0.250891 Li\n0.657967 0.920554 0.474616 Mn\n0.839758 0.926259 0.977336 Mn\n0.276000 0.741948 0.750590 Mn\n0.230393 0.744061 0.251015 Mn\n0.837890 0.577064 0.524086 Mn\n0.659732 0.581328 0.026456 Mn\n0.337890 0.422936 0.475914 Mn\n0.159732 0.418672 0.973544 Mn\n0.730393 0.255939 0.748985 Mn\n0.776000 0.258052 0.249410 Mn\n0.157967 0.079446 0.525384 Mn\n0.339758 0.073741 0.022664 Mn\n0.391423 0.894638 0.488026 P\n0.107741 0.889512 0.986403 P\n0.709763 0.750009 0.751834 P\n0.790024 0.750130 0.251893 P\n0.107133 0.618100 0.514196 P\n0.391962 0.613197 0.012608 P\n0.607133 0.381900 0.485804 P\n0.891962 0.386803 0.987392 P\n0.290024 0.249870 0.748107 P\n0.209763 0.249991 0.248166 P\n0.891423 0.105362 0.511974 P\n0.607741 0.110488 0.013597 P\n0.503011 0.955173 0.424258 O\n0.993357 0.928055 0.921409 O\n0.715712 0.913378 0.300394 O\n0.787627 0.910741 0.799048 O\n0.815147 0.913155 0.527479 O\n0.681255 0.915202 0.029616 O\n0.630636 0.860654 0.655170 O\n0.869720 0.862311 0.155889 O\n0.405314 0.828411 0.624884 O\n0.096821 0.825981 0.123684 O\n0.164735 0.761231 0.597650 O\n0.333860 0.761854 0.091488 O\n0.335555 0.735590 0.416518 O\n0.163951 0.735854 0.910225 O\n0.099005 0.708234 0.381509 O\n0.403542 0.706451 0.880628 O\n0.867484 0.642700 0.350651 O\n0.632786 0.645211 0.851236 O\n0.677302 0.580976 0.476791 O\n0.818857 0.582880 0.978687 O\n0.783551 0.586258 0.701191 O\n0.719324 0.584616 0.200325 O\n0.992331 0.576813 0.577822 O\n0.504026 0.550436 0.074353 O\n0.492331 0.423187 0.422178 O\n0.004026 0.449564 0.925647 O\n0.283551 0.413742 0.298809 O\n0.219324 0.415384 0.799675 O\n0.177302 0.419024 0.523209 O\n0.318857 0.417120 0.021313 O\n0.367484 0.357300 0.649349 O\n0.132786 0.354789 0.148764 O\n0.599005 0.291766 0.618491 O\n0.903542 0.293549 0.119372 O\n0.835555 0.264410 0.583482 O\n0.663951 0.264146 0.089775 O\n0.664735 0.238769 0.402350 O\n0.833860 0.238146 0.908512 O\n0.905314 0.171589 0.375116 O\n0.596821 0.174019 0.876316 O\n0.130636 0.139346 0.344830 O\n0.369720 0.137689 0.844111 O\n0.315147 0.086845 0.472521 O\n0.181255 0.084798 0.970384 O\n0.215712 0.086622 0.699606 O\n0.287627 0.089259 0.200952 O\n0.003011 0.044827 0.575742 O\n0.493357 0.071945 0.078591 O\n",
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"formula_full": "Li4 Mn12 P12 O48",
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"spacegroup": 4
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{
"id": "mp-21327",
"created_at": "2022-09-04T14:42:29.390896Z",
"structure_string": "Rb3 Ir1 N6 O12\n1.0\n0.000000 5.646915 5.646915\n5.646915 0.000000 5.646915\n5.646915 5.646915 0.000000\nRb Ir N O\n3 1 6 12\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ir\n0.176829 0.176829 0.823171 N\n0.823171 0.176829 0.823171 N\n0.823171 0.823171 0.176829 N\n0.823171 0.176829 0.176829 N\n0.176829 0.823171 0.176829 N\n0.176829 0.823171 0.823171 N\n0.580716 0.419284 0.000000 O\n0.580716 0.000000 0.419284 O\n0.580716 0.000000 0.000000 O\n0.000000 0.000000 0.580716 O\n0.419284 0.000000 0.000000 O\n0.419284 0.000000 0.580716 O\n0.000000 0.419284 0.000000 O\n0.000000 0.000000 0.419284 O\n0.419284 0.580716 0.000000 O\n0.000000 0.580716 0.419284 O\n0.000000 0.419284 0.580716 O\n0.000000 0.580716 0.000000 O\n",
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