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{
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.681381 0.000000 0.000000\n4.174739 7.630914 0.000000\n4.019476 2.723569 14.369826\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.301684 0.430202 0.318166 Li\n0.183565 0.152876 0.555089 Li\n0.683712 0.650788 0.055491 Li\n0.173027 0.060404 0.187827 Li\n0.213206 0.852002 0.824694 Li\n0.711508 0.350828 0.325806 Li\n0.260814 0.576690 0.630737 Li\n0.759696 0.079173 0.130688 Li\n0.798601 0.932047 0.818819 Li\n0.671936 0.559149 0.689349 Li\n0.368638 0.194383 0.980329 Li\n0.865921 0.695537 0.481544 Li\n0.284044 0.783431 0.073822 Mn\n0.783657 0.283155 0.573757 Mn\n0.478808 0.962105 0.675382 Mn\n0.725020 0.215636 0.923426 Mn\n0.031455 0.535322 0.821445 V\n0.531868 0.038488 0.320791 V\n0.217736 0.719449 0.423833 V\n0.973857 0.463434 0.179249 V\n0.015550 0.217606 0.734372 P\n0.513485 0.720061 0.235242 P\n0.022388 0.231851 0.024509 P\n0.098322 0.166016 0.375127 P\n0.405212 0.329925 0.124408 P\n0.475510 0.279033 0.476792 P\n0.521678 0.735740 0.524348 P\n0.599099 0.658441 0.876554 P\n0.906387 0.828589 0.625211 P\n0.975664 0.780534 0.977263 P\n0.484479 0.274380 0.762638 P\n0.986229 0.779614 0.263547 P\n0.024300 0.602826 0.239224 O\n0.456159 0.781000 0.136475 O\n0.403423 0.632900 0.309716 O\n0.009409 0.209573 0.472572 O\n0.299025 0.452847 0.468670 O\n0.359589 0.521640 0.125426 O\n0.234930 0.300007 0.144509 O\n0.266668 0.199751 0.352073 O\n0.208180 0.068855 0.723528 O\n0.706111 0.569907 0.224569 O\n0.207002 0.068852 0.037326 O\n0.152502 0.972543 0.368318 O\n0.101188 0.865139 0.192835 O\n0.015572 0.759462 0.533723 O\n0.125162 0.811742 0.995156 O\n0.423839 0.144409 0.551531 O\n0.512099 0.259366 0.033919 O\n0.026608 0.711368 0.702073 O\n0.046395 0.723144 0.880104 O\n0.624553 0.310897 0.495618 O\n0.923874 0.646610 0.054492 O\n0.031348 0.723614 0.364160 O\n0.525804 0.213938 0.201508 O\n0.550002 0.223901 0.378576 O\n0.522981 0.096950 0.737266 O\n0.492816 0.887633 0.259267 O\n0.438644 0.811133 0.617475 O\n0.941823 0.307260 0.116350 O\n0.955337 0.283130 0.635691 O\n0.471591 0.772075 0.804396 O\n0.064041 0.366285 0.942145 O\n0.380369 0.687897 0.511102 O\n0.970262 0.284659 0.302117 O\n0.564908 0.868637 0.442378 O\n0.883585 0.181095 0.011904 O\n0.906516 0.127951 0.807374 O\n0.514425 0.702006 0.974329 O\n0.796262 0.955234 0.969107 O\n0.860130 0.019616 0.625371 O\n0.291425 0.419334 0.759116 O\n0.792705 0.921971 0.261075 O\n0.738813 0.795154 0.642753 O\n0.767794 0.693390 0.851896 O\n0.703522 0.571608 0.538341 O\n0.655018 0.462425 0.869975 O\n0.600152 0.360587 0.691562 O\n0.530597 0.215658 0.862253 O\n0.992784 0.385961 0.759403 O\n",
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"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"updated_at": "2021-11-28T01:37:10.023000Z",
"spacegroup": 1
},
{
"id": "mp-1220803",
"created_at": "2022-09-04T14:45:57.515117Z",
"structure_string": "Na2 La2 Sc2 Sb2 O12\n1.0\n5.704027 0.000000 0.000000\n0.000000 5.687076 0.000000\n0.000000 5.662666 8.004010\nNa La Sc Sb O\n2 2 2 2 12\ndirect\n0.245674 0.256553 0.749749 Na\n0.754326 0.256553 0.249749 Na\n0.260333 0.735158 0.250144 La\n0.739667 0.735158 0.750144 La\n0.248990 0.996477 0.502263 Sc\n0.751010 0.996477 0.002263 Sc\n0.751347 0.500497 0.498932 Sb\n0.248653 0.500497 0.998932 Sb\n0.754835 0.162823 0.741690 O\n0.245165 0.162823 0.241690 O\n0.742755 0.825309 0.256184 O\n0.257245 0.825309 0.756184 O\n0.980057 0.709348 0.548418 O\n0.019943 0.709348 0.048418 O\n0.507920 0.301294 0.452602 O\n0.492080 0.301294 0.952602 O\n0.501567 0.691387 0.547886 O\n0.498433 0.691387 0.047886 O\n0.011235 0.321154 0.452132 O\n0.988765 0.321154 0.952132 O\n",
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"formula_full": "Na2 La2 Sc2 Sb2 O12",
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{
"id": "mp-764383",
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"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n6.006562 0.000000 0.000000\n0.000000 9.855082 0.000000\n0.000000 0.076285 14.654236\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215905 0.812266 Mn\n0.000000 0.213288 0.480414 Mn\n0.500000 0.283033 0.646046 Mn\n0.500000 0.283552 0.313244 Mn\n0.000000 0.225495 0.153938 Fe\n0.500000 0.276915 0.985102 Fe\n0.000000 0.729117 0.344107 Fe\n0.000000 0.726849 0.008879 Fe\n0.000000 0.726444 0.677073 Co\n0.500000 0.771845 0.176520 Co\n0.500000 0.774120 0.514140 Co\n0.500000 0.772821 0.840625 Co\n0.500000 0.098477 0.472750 P\n0.500000 0.097383 0.805315 P\n0.500000 0.099239 0.140344 P\n0.000000 0.400303 0.970579 P\n0.000000 0.401111 0.307329 P\n0.000000 0.400688 0.639510 P\n0.500000 0.601684 0.027615 P\n0.500000 0.601529 0.362418 P\n0.500000 0.598098 0.696039 P\n0.000000 0.900430 0.529680 P\n0.000000 0.900861 0.860379 P\n0.000000 0.901285 0.194906 P\n0.000000 0.053293 0.882427 O\n0.000000 0.053007 0.553687 O\n0.000000 0.053351 0.216466 O\n0.500000 0.119946 0.244417 O\n0.500000 0.118691 0.576682 O\n0.500000 0.117692 0.908452 O\n0.299700 0.170987 0.424449 O\n0.700300 0.170987 0.424449 O\n0.298912 0.167953 0.756594 O\n0.701088 0.167953 0.756594 O\n0.300325 0.171686 0.091559 O\n0.699675 0.171686 0.091559 O\n0.801986 0.327313 0.257065 O\n0.198014 0.327313 0.257065 O\n0.795670 0.328446 0.925144 O\n0.204330 0.328446 0.925144 O\n0.799457 0.329856 0.591120 O\n0.200543 0.329856 0.591120 O\n0.000000 0.379094 0.074659 O\n0.000000 0.378910 0.410840 O\n0.000000 0.381035 0.743665 O\n0.500000 0.450174 0.048955 O\n0.500000 0.447887 0.383174 O\n0.500000 0.445179 0.717544 O\n0.000000 0.552853 0.949384 O\n0.000000 0.552204 0.286481 O\n0.000000 0.555312 0.620803 O\n0.500000 0.623567 0.257651 O\n0.500000 0.627105 0.923682 O\n0.500000 0.621145 0.591110 O\n0.297881 0.672728 0.409711 O\n0.702119 0.672728 0.409711 O\n0.298743 0.674670 0.075796 O\n0.701257 0.674670 0.075796 O\n0.298954 0.669834 0.743650 O\n0.701046 0.669834 0.743650 O\n0.798791 0.827668 0.578125 O\n0.201209 0.827668 0.578125 O\n0.799977 0.829688 0.909570 O\n0.200023 0.829688 0.909570 O\n0.800873 0.827966 0.244982 O\n0.199127 0.827966 0.244982 O\n0.000000 0.876776 0.756284 O\n0.000000 0.879972 0.091904 O\n0.000000 0.882192 0.426255 O\n0.500000 0.944532 0.452671 O\n0.500000 0.942883 0.784705 O\n0.500000 0.945125 0.122606 O\n",
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{
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{
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"id": "mp-1521548",
"created_at": "2022-09-04T14:45:53.978164Z",
"structure_string": "Na1 Ca1 Nb1 W1 O6\n1.0\n0.000000 -4.024332 -4.024332\n4.024332 -0.000000 -4.024332\n4.024332 -4.024332 -0.000000\nNa Ca Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.750838 0.249162 0.249162 O\n0.249162 0.750838 0.750838 O\n0.750838 0.249162 0.750838 O\n0.249162 0.750838 0.249162 O\n0.750838 0.750838 0.249162 O\n0.249162 0.249162 0.750838 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Nb",
"W",
"O"
],
"chemical_system": "Ca-Na-Nb-O-W",
"density": 5.551820732303402,
"density_atomic": 0.0767164677197632,
"volume": 130.35010992071346,
"volume_molar": 7.849867100240089,
"formula_full": "Na1 Ca1 Nb1 W1 O6",
"formula_reduced": "NaCaNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.20129771,
"energy_per_atom": -8.220129771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.64129771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.761000Z",
"spacegroup": 216
}
]
}