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{
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{
"id": "mp-13935",
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"structure_string": "Ba2 Yb1 Re1 O6\n1.0\n0.000000 4.214037 4.214037\n4.214037 0.000000 4.214037\n4.214037 4.214037 0.000000\nBa Yb Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Re\n0.769600 0.230400 0.769600 O\n0.230400 0.230400 0.769600 O\n0.769600 0.769600 0.230400 O\n0.769600 0.230400 0.230400 O\n0.230400 0.769600 0.230400 O\n0.230400 0.769600 0.769600 O\n",
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{
"id": "mp-1226642",
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"structure_string": "Ce1 Cu1 Si2 Ru1\n1.0\n-2.016370 2.016370 5.110711\n2.016370 -2.016370 5.110711\n2.016370 2.016370 -5.110711\nCe Cu Si Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Cu\n0.619339 0.619339 0.000000 Si\n0.380661 0.380661 0.000000 Si\n0.750000 0.250000 0.500000 Ru\n",
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{
"id": "mp-761797",
"created_at": "2022-09-04T14:42:17.005302Z",
"structure_string": "Li6 Mn15 O32\n1.0\n0.015761 -4.193810 -4.263536\n-4.110195 -0.026485 -4.221328\n12.357385 12.394541 -8.384043\nLi Mn O\n6 15 32\ndirect\n0.848649 0.829349 0.032659 Li\n0.902488 0.917331 0.217424 Li\n0.588072 0.591017 0.275885 Li\n0.659669 0.651633 0.469021 Li\n0.090305 0.097786 0.780594 Li\n0.162141 0.156269 0.974536 Li\n0.501679 0.506093 0.004312 Mn\n0.874252 0.373770 0.124971 Mn\n0.375478 0.372874 0.125216 Mn\n0.126402 0.620801 0.375314 Mn\n0.248042 0.242012 0.245752 Mn\n0.374755 0.872978 0.624786 Mn\n0.873763 0.873575 0.624680 Mn\n0.125596 0.125010 0.374414 Mn\n0.622792 0.126042 0.375512 Mn\n0.744956 0.746870 0.748534 Mn\n0.004207 0.000727 0.501297 Mn\n0.874250 0.373399 0.624863 Mn\n0.624100 0.623795 0.875574 Mn\n0.126926 0.623026 0.874692 Mn\n0.624036 0.127053 0.874530 Mn\n0.696545 0.632304 0.057743 O\n0.226891 0.634914 0.057587 O\n0.407370 0.971340 0.313794 O\n0.676168 0.216377 0.066683 O\n0.571567 0.525128 0.175510 O\n0.959988 0.933050 0.322404 O\n0.177936 0.222640 0.074732 O\n0.073619 0.530894 0.183556 O\n0.523018 0.111279 0.192553 O\n0.833034 0.833666 0.435385 O\n0.054423 0.114230 0.192378 O\n0.275784 0.824322 0.433731 O\n0.971776 0.429256 0.318132 O\n0.416478 0.421150 0.318337 O\n0.287693 0.312131 0.426910 O\n0.172449 0.731418 0.566823 O\n0.673525 0.675164 0.569874 O\n0.843342 0.275704 0.435420 O\n0.584014 0.579596 0.684603 O\n0.012039 0.576533 0.683336 O\n0.736419 0.170989 0.565942 O\n0.914793 0.916643 0.813834 O\n0.164842 0.167409 0.564925 O\n0.473758 0.923897 0.816377 O\n0.898174 0.471941 0.812797 O\n0.075693 0.070758 0.679520 O\n0.798146 0.810580 0.926647 O\n0.452695 0.442070 0.824203 O\n0.576030 0.015788 0.682321 O\n0.349942 0.778937 0.937972 O\n0.334963 0.325456 0.932444 O\n0.776730 0.319608 0.931333 O\n",
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"elements": [
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"volume": 579.9214661222896,
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"formula_full": "Li6 Mn15 O32",
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"energy": -409.85576082,
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"spacegroup": 2
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{
"id": "mp-1101243",
"created_at": "2022-09-04T14:42:17.024101Z",
"structure_string": "V6 Si6 O20\n1.0\n4.822496 0.000000 0.000000\n-2.397393 7.614539 0.000000\n-0.079295 -0.189000 10.648754\nV Si O\n6 6 20\ndirect\n0.600178 0.694836 0.725152 V\n0.917408 0.307395 0.776188 V\n0.000000 0.500000 0.500000 V\n0.082592 0.692605 0.223812 V\n0.500000 0.500000 0.000000 V\n0.399822 0.305164 0.274848 V\n0.535093 0.695796 0.408598 Si\n0.152750 0.697953 0.911746 Si\n0.808542 0.000059 0.252022 Si\n0.847250 0.302047 0.088254 Si\n0.464907 0.304204 0.591402 Si\n0.191458 0.999941 0.747978 Si\n0.508592 0.864044 0.322360 O\n0.389475 0.678834 0.547145 O\n0.274986 0.534440 0.333923 O\n0.065962 0.130005 0.836585 O\n0.192762 0.324985 0.095920 O\n0.141199 0.325267 0.602879 O\n0.044856 0.121335 0.344282 O\n0.234381 0.528501 0.837803 O\n0.290443 0.681778 0.050677 O\n0.342960 0.872113 0.833663 O\n0.657040 0.127887 0.166337 O\n0.709557 0.318222 0.949323 O\n0.765619 0.471499 0.162197 O\n0.955144 0.878665 0.655718 O\n0.858801 0.674733 0.397121 O\n0.807238 0.675015 0.904080 O\n0.934038 0.869995 0.163415 O\n0.725014 0.465560 0.666077 O\n0.610525 0.321166 0.452855 O\n0.491408 0.135956 0.677640 O\n",
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"elements": [
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"chemical_system": "O-Si-V",
"density": 3.37238657558545,
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"formula_full": "V6 Si6 O20",
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"energy": -275.65860031,
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{
"id": "mp-626379",
"created_at": "2022-09-04T14:42:17.141375Z",
"structure_string": "Fe4 H4 O8\n1.0\n-5.017259 5.017259 1.502036\n5.017259 -5.017259 1.502036\n5.017259 5.017259 -1.502036\nFe H O\n4 4 8\ndirect\n0.854825 0.655452 0.484718 Fe\n0.170733 0.370106 0.515281 Fe\n0.344548 0.829267 0.199373 Fe\n0.629894 0.145175 0.800627 Fe\n0.001295 0.021704 0.766817 H\n0.254887 0.234478 0.233183 H\n0.978296 0.745113 0.979592 H\n0.765522 0.998705 0.020408 H\n0.829035 0.873693 0.638569 O\n0.235123 0.190466 0.361431 O\n0.126307 0.764877 0.955342 O\n0.809534 0.170965 0.044658 O\n0.827375 0.451663 0.291542 O\n0.160120 0.535833 0.708458 O\n0.548337 0.839880 0.375713 O\n0.464167 0.172625 0.624287 O\n",
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{
"id": "mp-780288",
"created_at": "2022-09-04T14:42:17.179635Z",
"structure_string": "Li6 Si4 Ni4 O16\n1.0\n5.021067 0.000000 0.000000\n0.000000 6.404060 0.000000\n0.000000 0.261337 10.752826\nLi Si Ni O\n6 4 4 16\ndirect\n0.950564 0.130640 0.093587 Li\n0.953176 0.383581 0.326425 Li\n0.444271 0.628174 0.408530 Li\n0.049436 0.130640 0.593587 Li\n0.046824 0.383581 0.826425 Li\n0.555729 0.628174 0.908530 Li\n0.436663 0.382452 0.157935 Si\n0.942404 0.881157 0.338482 Si\n0.563337 0.382452 0.657935 Si\n0.057596 0.881157 0.838482 Si\n0.946368 0.650050 0.089282 Ni\n0.449280 0.131211 0.414591 Ni\n0.053632 0.650050 0.589282 Ni\n0.550720 0.131211 0.914591 Ni\n0.549752 0.177883 0.082341 O\n0.559953 0.588905 0.090665 O\n0.109554 0.385098 0.157175 O\n0.010420 0.887618 0.192162 O\n0.540383 0.360404 0.307172 O\n0.615866 0.895511 0.364796 O\n0.068853 0.092213 0.405729 O\n0.042758 0.658616 0.403164 O\n0.450248 0.177883 0.582341 O\n0.440047 0.588905 0.590665 O\n0.890446 0.385098 0.657175 O\n0.989580 0.887618 0.692162 O\n0.459617 0.360404 0.807172 O\n0.384134 0.895511 0.864796 O\n0.931147 0.092213 0.905729 O\n0.957242 0.658616 0.903164 O\n",
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{
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{
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{
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{
"id": "mp-1518344",
"created_at": "2022-09-04T14:42:17.064340Z",
"structure_string": "Sr1 Pr1 Ni1 Bi1 O6\n1.0\n0.000000 -4.094074 -4.094074\n4.094074 -0.000000 -4.094074\n4.094074 -4.094074 -0.000000\nSr Pr Ni Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Ni\n-0.000000 -0.000000 0.000000 Bi\n0.745355 0.254645 0.254645 O\n0.254645 0.745355 0.745355 O\n0.745355 0.254645 0.745355 O\n0.254645 0.745355 0.254645 O\n0.745355 0.745355 0.254645 O\n0.254645 0.254645 0.745355 O\n",
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"nelements": 5,
"elements": [
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"Pr",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Ni-O-Pr-Sr",
"density": 7.1650440285950525,
"density_atomic": 0.07286231063943951,
"volume": 137.24516711369728,
"volume_molar": 8.26509714988408,
"formula_full": "Sr1 Pr1 Ni1 Bi1 O6",
"formula_reduced": "SrPrNiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.37124647,
"energy_per_atom": -6.737124647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.708246470000006,
"band_gap": 0.3113000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.435000Z",
"spacegroup": 216
},
{
"id": "mp-1096476",
"created_at": "2022-09-04T14:42:17.073462Z",
"structure_string": "Li1 La2 Cd1\n1.0\n-6.386890 6.444691 9.114178\n6.386890 -6.444691 9.114178\n6.386890 6.444691 -9.114178\nLi La Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.251111 0.251111 La\n0.000000 0.748889 0.748889 La\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-La-Li",
"density": 0.43948978082534984,
"density_atomic": 0.0026655753163942622,
"volume": 1500.6141358672323,
"volume_molar": 225.92273881595597,
"formula_full": "Li1 La2 Cd1",
"formula_reduced": "LiLa2Cd",
"formula_anonymous": "ABC2",
"energy": -4.10829148,
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"formation_energy": null,
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"energy_uncorrected": -4.10829148,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:35.376000Z",
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}
]
}