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{
"id": "mp-1218741",
"created_at": "2022-09-04T14:44:26.529060Z",
"structure_string": "Sr4 Nb2 Fe2 O12\n1.0\n4.023520 0.000000 4.023520\n0.000000 4.023520 4.023520\n-4.023520 -4.023520 8.047040\nSr Nb Fe O\n4 2 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.625000 0.625000 0.125000 Nb\n0.125000 0.125000 0.625000 Nb\n0.375000 0.375000 0.875000 Fe\n0.875000 0.875000 0.375000 Fe\n0.251136 0.749621 0.249621 O\n0.751136 0.249621 0.749621 O\n0.998864 0.500379 0.000379 O\n0.498864 0.000379 0.500379 O\n0.500379 0.500379 0.000379 O\n0.000379 0.000379 0.500379 O\n0.749621 0.749621 0.249621 O\n0.249621 0.249621 0.749621 O\n0.749621 0.251136 0.249621 O\n0.249621 0.751136 0.749621 O\n0.500379 0.998864 0.000379 O\n0.000379 0.498864 0.500379 O\n",
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{
"id": "mp-1195309",
"created_at": "2022-09-04T14:44:26.534648Z",
"structure_string": "Ba8 Ga4 As4 Se20\n1.0\n9.144956 0.000000 0.000000\n0.000000 9.389162 0.000000\n0.000000 0.000000 12.799516\nBa Ga As Se\n8 4 4 20\ndirect\n0.993971 0.132263 0.674192 Ba\n0.506029 0.367737 0.174192 Ba\n0.493971 0.867737 0.325808 Ba\n0.006029 0.632263 0.825808 Ba\n0.006029 0.867737 0.325808 Ba\n0.493971 0.632263 0.825808 Ba\n0.506029 0.132263 0.674192 Ba\n0.993971 0.367737 0.174192 Ba\n0.250000 0.835746 0.596693 Ga\n0.250000 0.664254 0.096693 Ga\n0.750000 0.164254 0.403307 Ga\n0.750000 0.335746 0.903307 Ga\n0.250000 0.494561 0.535669 As\n0.250000 0.005439 0.035669 As\n0.750000 0.505439 0.464331 As\n0.750000 0.994561 0.964331 As\n0.047140 0.669947 0.556930 Se\n0.452860 0.830053 0.056930 Se\n0.547140 0.330053 0.443070 Se\n0.952860 0.169947 0.943070 Se\n0.952860 0.330053 0.443070 Se\n0.547140 0.169947 0.943070 Se\n0.452860 0.669947 0.556930 Se\n0.047140 0.830053 0.056930 Se\n0.750000 0.958332 0.512032 Se\n0.750000 0.541668 0.012032 Se\n0.250000 0.041668 0.487968 Se\n0.250000 0.458332 0.987968 Se\n0.250000 0.900889 0.778391 Se\n0.250000 0.599111 0.278391 Se\n0.750000 0.099111 0.221609 Se\n0.750000 0.400889 0.721609 Se\n0.250000 0.397916 0.712614 Se\n0.250000 0.102084 0.212614 Se\n0.750000 0.602084 0.287386 Se\n0.750000 0.897916 0.787386 Se\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Ga",
"As",
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],
"chemical_system": "As-Ba-Ga-Se",
"density": 4.920215178645581,
"density_atomic": 0.0327567269455796,
"volume": 1099.0109011748523,
"volume_molar": 18.384439843470584,
"formula_full": "Ba8 Ga4 As4 Se20",
"formula_reduced": "Ba2GaAsSe5",
"formula_anonymous": "ABC2D5",
"energy": -167.86675864,
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"updated_at": "2021-11-28T01:36:33.106000Z",
"spacegroup": 62
},
{
"id": "mp-21407",
"created_at": "2022-09-04T14:44:26.536194Z",
"structure_string": "Eu1 Al9 Co2\n1.0\n3.947551 -6.837359 0.000000\n3.947551 6.837359 0.000000\n0.000000 0.000000 3.900820\nEu Al Co\n1 9 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.786844 0.573687 0.500000 Al\n0.213156 0.786844 0.500000 Al\n0.573687 0.786844 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.213156 0.426313 0.500000 Al\n0.786844 0.213156 0.500000 Al\n0.426313 0.213156 0.500000 Al\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n",
"nsites": 12,
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"Al",
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],
"chemical_system": "Al-Co-Eu",
"density": 4.04277974417683,
"density_atomic": 0.05698744772132962,
"volume": 210.572687141217,
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"formula_full": "Eu1 Al9 Co2",
"formula_reduced": "EuAl9Co2",
"formula_anonymous": "AB2C9",
"energy": -63.09235762,
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"spacegroup": 191
},
{
"id": "mp-1194412",
"created_at": "2022-09-04T14:44:26.541507Z",
"structure_string": "Pb6 Se4 Br4 O12\n1.0\n2.866658 6.825837 0.000000\n-2.866658 6.825837 0.000000\n0.000000 0.834744 13.628328\nPb Se Br O\n6 4 4 12\ndirect\n0.554168 0.445832 0.250000 Pb\n0.445832 0.554168 0.750000 Pb\n0.806483 0.781470 0.353203 Pb\n0.218530 0.193517 0.146797 Pb\n0.193517 0.218530 0.646797 Pb\n0.781470 0.806483 0.853203 Pb\n0.108857 0.103832 0.381636 Se\n0.896168 0.891143 0.118364 Se\n0.891143 0.896168 0.618364 Se\n0.103832 0.108857 0.881636 Se\n0.348398 0.367440 0.443214 Br\n0.632560 0.651602 0.056786 Br\n0.651602 0.632560 0.556786 Br\n0.367440 0.348398 0.943214 Br\n0.932634 0.380328 0.304957 O\n0.619672 0.067366 0.195043 O\n0.067366 0.619672 0.695043 O\n0.380328 0.932634 0.804957 O\n0.376966 0.904609 0.303236 O\n0.095391 0.623034 0.196764 O\n0.623034 0.095391 0.696764 O\n0.904609 0.376966 0.803236 O\n0.942928 0.028940 0.365037 O\n0.971060 0.057072 0.134963 O\n0.057072 0.971060 0.634963 O\n0.028940 0.942928 0.865037 O\n",
"nsites": 26,
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"elements": [
"Pb",
"Se",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Se",
"density": 6.446903546717075,
"density_atomic": 0.048749366700193045,
"volume": 533.3402618314843,
"volume_molar": 12.353269729709439,
"formula_full": "Pb6 Se4 Br4 O12",
"formula_reduced": "Pb3Se2(BrO3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -139.53878948,
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"updated_at": "2021-11-28T01:36:37.117000Z",
"spacegroup": 15
},
{
"id": "mp-757776",
"created_at": "2022-09-04T14:44:26.546063Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n5.119479 0.000000 0.000000\n0.000000 8.110999 0.000000\n0.000000 5.365233 13.115312\nLi Co P O\n8 4 8 28\ndirect\n0.182930 0.975924 0.678424 Li\n0.317070 0.975924 0.178424 Li\n0.719177 0.425412 0.838213 Li\n0.219177 0.574588 0.661787 Li\n0.780823 0.425412 0.338213 Li\n0.280823 0.574588 0.161787 Li\n0.682930 0.024076 0.821576 Li\n0.817070 0.024076 0.321576 Li\n0.286765 0.723450 0.878142 Co\n0.213235 0.723450 0.378142 Co\n0.786765 0.276550 0.621858 Co\n0.713235 0.276550 0.121858 Co\n0.706564 0.812410 0.692431 P\n0.711370 0.698832 0.521342 P\n0.793436 0.812410 0.192431 P\n0.211370 0.301168 0.978658 P\n0.788630 0.698832 0.021342 P\n0.206564 0.187590 0.807569 P\n0.288630 0.301168 0.478658 P\n0.293436 0.187590 0.307569 P\n0.270520 0.002747 0.806470 O\n0.229480 0.002747 0.306470 O\n0.655740 0.783623 0.917786 O\n0.752138 0.846086 0.572744 O\n0.416708 0.762940 0.716069 O\n0.896208 0.670010 0.757066 O\n0.415240 0.676248 0.513283 O\n0.844260 0.783623 0.417786 O\n0.747862 0.846086 0.072744 O\n0.355070 0.466986 0.906676 O\n0.083292 0.762940 0.216069 O\n0.603792 0.670010 0.257066 O\n0.855070 0.533014 0.593324 O\n0.084760 0.676248 0.013283 O\n0.915240 0.323752 0.986717 O\n0.144930 0.466986 0.406676 O\n0.396208 0.329990 0.742934 O\n0.916708 0.237060 0.783931 O\n0.644930 0.533014 0.093324 O\n0.252138 0.153914 0.927256 O\n0.155740 0.216377 0.582214 O\n0.584760 0.323752 0.486717 O\n0.103792 0.329990 0.242934 O\n0.583292 0.237060 0.283931 O\n0.247862 0.153914 0.427256 O\n0.344260 0.216377 0.082214 O\n0.770520 0.997253 0.693530 O\n0.729480 0.997253 0.193530 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0095565182559487,
"density_atomic": 0.08813785910771861,
"volume": 544.6013834002514,
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"formula_full": "Li8 Co4 P8 O28",
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"formula_anonymous": "AB2C2D7",
"energy": -345.14920765,
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"updated_at": "2021-11-28T01:36:32.943000Z",
"spacegroup": 14
},
{
"id": "mp-1245092",
"created_at": "2022-09-04T14:44:26.554445Z",
"structure_string": "Li68 O34\n1.0\n10.721713 -0.341418 0.094916\n-0.321828 10.394861 -0.076810\n0.070423 -0.034141 9.370477\nLi O\n68 34\ndirect\n0.549030 0.270652 0.792381 Li\n0.584137 0.983501 0.258681 Li\n0.498083 0.792772 0.728971 Li\n0.627978 0.492377 0.878486 Li\n0.624561 0.059778 0.897444 Li\n0.173607 0.485011 0.477235 Li\n0.787165 0.876345 0.176301 Li\n0.103502 0.309087 0.357757 Li\n0.628721 0.329008 0.326908 Li\n0.879633 0.451755 0.399180 Li\n0.695400 0.708440 0.822565 Li\n0.342778 0.347293 0.662600 Li\n0.868836 0.020970 0.010006 Li\n0.939894 0.147666 0.222533 Li\n0.333389 0.293438 0.418894 Li\n0.620992 0.626158 0.407242 Li\n0.271931 0.697829 0.341747 Li\n0.351906 0.672121 0.102917 Li\n0.278073 0.157938 0.944515 Li\n0.852369 0.898286 0.755715 Li\n0.780924 0.245792 0.448753 Li\n0.383501 0.358385 0.899482 Li\n0.927771 0.368389 0.162897 Li\n0.218080 0.375644 0.092701 Li\n0.246298 0.683819 0.735358 Li\n0.452829 0.595757 0.896640 Li\n0.323096 0.921599 0.871553 Li\n0.084841 0.931046 0.658799 Li\n0.723684 0.142296 0.151467 Li\n0.991947 0.265772 0.563585 Li\n0.739471 0.035914 0.676844 Li\n0.599069 0.160618 0.562532 Li\n0.063923 0.945099 0.081059 Li\n0.496478 0.804452 0.397049 Li\n0.227197 0.500376 0.903182 Li\n0.204920 0.764627 0.978899 Li\n0.281548 0.922975 0.503086 Li\n0.835441 0.652004 0.282140 Li\n0.957927 0.505131 0.810717 Li\n0.686701 0.827584 0.568935 Li\n0.828074 0.579715 0.588199 Li\n0.590421 0.838322 0.963993 Li\n0.077664 0.590795 0.073924 Li\n0.824359 0.236258 0.857883 Li\n0.060937 0.833730 0.289091 Li\n0.270167 0.905685 0.208778 Li\n0.413277 0.046729 0.091461 Li\n0.514247 0.532910 0.147869 Li\n0.407764 0.101036 0.733243 Li\n0.889137 0.806646 0.453537 Li\n0.092121 0.713277 0.522150 Li\n0.470127 0.126501 0.383110 Li\n0.777626 0.993269 0.384944 Li\n0.615643 0.543103 0.647532 Li\n0.991465 0.006056 0.430183 Li\n0.245799 0.144725 0.590570 Li\n0.050074 0.586763 0.288064 Li\n0.135085 0.011894 0.870049 Li\n0.530783 0.369745 0.531933 Li\n0.121650 0.339325 0.725917 Li\n0.986665 0.739614 0.897726 Li\n0.340699 0.486474 0.254897 Li\n0.021186 0.268836 0.923917 Li\n0.450033 0.305575 0.109950 Li\n0.788717 0.578555 0.009607 Li\n0.597839 0.732220 0.185730 Li\n0.778058 0.369636 0.683044 Li\n0.411041 0.616982 0.507207 Li\n0.939507 0.966108 0.231024 O\n0.557686 0.695225 0.576954 O\n0.707692 0.431099 0.489144 O\n0.246153 0.641490 0.538335 O\n0.908125 0.548499 0.142944 O\n0.368052 0.481514 0.041325 O\n0.490546 0.438069 0.751024 O\n0.689951 0.193801 0.733650 O\n0.782401 0.557145 0.784389 O\n0.106762 0.621008 0.872016 O\n0.456578 0.183161 0.945813 O\n0.658027 0.137680 0.359978 O\n0.880760 0.209582 0.047449 O\n0.942948 0.632049 0.446070 O\n0.412644 0.957039 0.323110 O\n0.714066 0.785755 0.332981 O\n0.200554 0.310456 0.897811 O\n0.429311 0.206117 0.570134 O\n0.619659 0.640929 0.007534 O\n0.185257 0.306665 0.540931 O\n0.948649 0.329292 0.745299 O\n0.982136 0.917465 0.886261 O\n0.161801 0.448966 0.261174 O\n0.462991 0.353285 0.298632 O\n0.448703 0.651465 0.287108 O\n0.252519 0.005969 0.716049 O\n0.935297 0.274374 0.369942 O\n0.238002 0.996401 0.034397 O\n0.851238 0.954160 0.560890 O\n0.661880 0.888359 0.778437 O\n0.374018 0.755508 0.884446 O\n0.109342 0.890449 0.468114 O\n0.172733 0.737325 0.177195 O\n0.665587 0.975997 0.079443 O\n",
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{
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"structure_string": "Ca2 Co12 P7\n1.0\n4.515690 -7.821404 0.000000\n4.515690 7.821404 0.000000\n0.000000 0.000000 3.561861\nCa Co P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.382501 0.434417 0.500000 Co\n0.051916 0.617499 0.500000 Co\n0.234900 0.103095 0.500000 Co\n0.868195 0.765100 0.500000 Co\n0.896905 0.131805 0.500000 Co\n0.728194 0.880550 0.000000 Co\n0.119450 0.847644 0.000000 Co\n0.152356 0.271806 0.000000 Co\n0.941832 0.376369 0.000000 Co\n0.623631 0.565463 0.000000 Co\n0.434537 0.058168 0.000000 Co\n0.565583 0.948084 0.500000 Co\n0.000000 0.000000 0.000000 P\n0.404579 0.292022 0.000000 P\n0.598710 0.708401 0.500000 P\n0.291599 0.890309 0.500000 P\n0.109691 0.401290 0.500000 P\n0.707978 0.112558 0.000000 P\n0.887442 0.595421 0.000000 P\n",
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{
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