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{
"id": "mp-1365682",
"created_at": "2022-09-04T14:43:51.201444Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n9.153144 0.000000 0.000000\n-4.457603 8.179302 0.000000\n-0.050622 -5.010056 15.086518\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.208669 0.921711 0.156550 Na\n0.360751 0.540014 0.019782 Na\n0.800195 0.548825 0.193030 Na\n0.698398 0.947832 0.303882 Na\n0.837186 0.057889 0.526752 Na\n0.709220 0.425653 0.655779 Na\n0.290833 0.570317 0.346438 Na\n0.164212 0.945302 0.473391 Na\n0.304731 0.053868 0.696052 Na\n0.194123 0.441274 0.800694 Na\n0.792232 0.059495 0.849675 Na\n0.689778 0.402392 0.960591 Na\n0.476368 0.121142 0.322783 Zr\n0.722065 0.864741 0.077510 Zr\n0.780086 0.634743 0.423292 Zr\n0.028306 0.381125 0.177312 Zr\n0.980419 0.623405 0.822018 Zr\n0.223852 0.367954 0.576010 Zr\n0.278149 0.131221 0.923705 Zr\n0.525140 0.879579 0.677537 Zr\n0.484577 0.528579 0.235973 Si\n0.595433 0.137566 0.123861 Si\n0.906035 0.361606 0.375868 Si\n0.984354 0.028068 0.734777 Si\n0.017906 0.972523 0.264495 Si\n0.095894 0.639518 0.623750 Si\n0.406936 0.859473 0.876210 Si\n0.518686 0.472975 0.764536 Si\n0.522904 0.772389 0.478756 P\n0.977592 0.728865 0.020804 P\n0.022824 0.273146 0.979665 P\n0.480272 0.229521 0.521234 P\n0.112148 0.912540 0.002979 O\n0.070730 0.365028 0.055424 O\n0.286022 0.491267 0.217618 O\n0.578978 0.632178 0.316739 O\n0.612579 0.413323 0.502445 O\n0.567151 0.631340 0.144325 O\n0.509834 0.355609 0.263752 O\n0.451331 0.859938 0.389421 O\n0.502702 0.069554 0.211485 O\n0.560066 0.860889 0.554527 O\n0.465053 0.167710 0.034225 O\n0.852715 0.505632 0.377625 O\n0.785048 0.989163 0.714075 O\n0.810089 0.721874 0.029646 O\n0.737744 0.182936 0.371732 O\n0.766373 0.314229 0.126495 O\n0.692756 0.783527 0.469665 O\n0.645837 0.990393 0.123965 O\n0.074852 0.127880 0.816922 O\n0.039253 0.332323 0.464264 O\n0.997545 0.432880 0.287457 O\n0.069225 0.135643 0.644247 O\n0.047011 0.639459 0.110244 O\n0.011884 0.856527 0.761454 O\n0.992930 0.145511 0.236182 O\n0.945264 0.360049 0.892236 O\n0.934468 0.868144 0.355843 O\n0.890238 0.090019 0.000315 O\n0.001274 0.565503 0.711512 O\n0.965108 0.670682 0.535042 O\n0.924731 0.868936 0.183732 O\n0.350631 0.001456 0.878019 O\n0.310498 0.218461 0.530742 O\n0.239559 0.680580 0.869673 O\n0.263989 0.817710 0.629512 O\n0.188694 0.282096 0.965763 O\n0.216908 0.009185 0.285479 O\n0.150823 0.495869 0.622975 O\n0.540298 0.830168 0.964032 O\n0.441321 0.140042 0.445606 O\n0.500643 0.934574 0.788088 O\n0.551455 0.141329 0.610478 O\n0.492373 0.644938 0.737737 O\n0.432944 0.362346 0.854589 O\n0.390536 0.588475 0.497438 O\n0.428320 0.373323 0.682105 O\n0.717974 0.508937 0.787620 O\n0.942681 0.642311 0.944538 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1200664253729835,
"density_atomic": 0.07082954193335649,
"volume": 1129.472220436947,
"volume_molar": 8.502300869976306,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -523.55434152,
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"energy_uncorrected": -490.57834152,
"band_gap": 0.9421,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.170000Z",
"spacegroup": 1
},
{
"id": "mp-1177040",
"created_at": "2022-09-04T14:43:39.506049Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.604558 0.000000 0.000000\n0.098930 8.716897 0.000000\n0.398321 0.123297 12.359366\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.077225 0.088630 0.302856 Li\n0.073796 0.692465 0.238716 Li\n0.211367 0.777908 0.825834 Li\n0.289086 0.281739 0.674783 Li\n0.417101 0.198036 0.258088 Li\n0.418205 0.584574 0.195258 Li\n0.583147 0.415087 0.804469 Li\n0.581511 0.804185 0.738482 Li\n0.706684 0.716742 0.326528 Li\n0.793425 0.218212 0.171424 Li\n0.921702 0.305273 0.762592 Li\n0.920360 0.917907 0.698973 Li\n0.247312 0.538071 0.398890 Mn\n0.249228 0.456854 0.891240 Mn\n0.251836 0.959197 0.609853 Mn\n0.753128 0.539877 0.108187 Mn\n0.748759 0.962829 0.897403 Mn\n0.750382 0.463090 0.601425 Mn\n0.252055 0.030145 0.106591 V\n0.746632 0.042602 0.389037 V\n0.037599 0.255768 0.503715 P\n0.103412 0.386171 0.139477 P\n0.102524 0.096730 0.847284 P\n0.399651 0.596634 0.655863 P\n0.393953 0.884102 0.356112 P\n0.466668 0.750368 0.993946 P\n0.538849 0.245579 0.004480 P\n0.602874 0.116504 0.642723 P\n0.600004 0.400279 0.344931 P\n0.896517 0.899711 0.155580 P\n0.899042 0.615239 0.861176 P\n0.960718 0.752103 0.496186 P\n0.047125 0.865634 0.568257 O\n0.078253 0.889434 0.149100 O\n0.069555 0.684360 0.404758 O\n0.076657 0.591739 0.835381 O\n0.099854 0.376823 0.421520 O\n0.141197 0.218304 0.178106 O\n0.134456 0.395172 0.016423 O\n0.143169 0.973797 0.756829 O\n0.149736 0.257492 0.805503 O\n0.170917 0.179358 0.563877 O\n0.175468 0.044460 0.951452 O\n0.195799 0.507260 0.200152 O\n0.301333 0.002058 0.286477 O\n0.327942 0.542695 0.553336 O\n0.333379 0.675858 0.935718 O\n0.350646 0.758809 0.694002 O\n0.357070 0.905017 0.477604 O\n0.358280 0.714321 0.323406 O\n0.360399 0.474219 0.747147 O\n0.402206 0.868302 0.075869 O\n0.429617 0.178382 0.095167 O\n0.417726 0.390643 0.349781 O\n0.425922 0.095446 0.666904 O\n0.450893 0.365726 0.934090 O\n0.553832 0.630684 0.064629 O\n0.570240 0.906273 0.333908 O\n0.582465 0.604525 0.650768 O\n0.575553 0.819699 0.903258 O\n0.598639 0.126315 0.920978 O\n0.638238 0.519249 0.251612 O\n0.641094 0.285076 0.677720 O\n0.640079 0.100083 0.521352 O\n0.653519 0.236670 0.309129 O\n0.674819 0.319760 0.060386 O\n0.671556 0.458066 0.446331 O\n0.697073 0.995491 0.706167 O\n0.805485 0.495063 0.800684 O\n0.821999 0.955294 0.053467 O\n0.827716 0.834371 0.436146 O\n0.846079 0.740113 0.198027 O\n0.861749 0.024306 0.245126 O\n0.868502 0.607327 0.984430 O\n0.862234 0.784166 0.822880 O\n0.892648 0.631320 0.574929 O\n0.925376 0.408699 0.164763 O\n0.927971 0.324231 0.595124 O\n0.919600 0.104357 0.851725 O\n0.951181 0.140944 0.433500 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9635932288847995,
"density_atomic": 0.0862985131090411,
"volume": 927.0148130932138,
"volume_molar": 6.978267113815531,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.34033189,
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"updated_at": "2021-11-28T01:36:15.645000Z",
"spacegroup": 1
},
{
"id": "mp-1328221",
"created_at": "2022-09-04T14:43:50.435385Z",
"structure_string": "Zn12 Cr8 Ge12 O48\n1.0\n-6.050962 6.050962 6.050962\n6.050962 -6.050962 6.050962\n6.050962 6.050962 -6.050962\nZn Cr Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.419563 0.818466 0.792710 O\n0.873147 0.398904 0.080437 O\n0.101096 0.974244 0.681534 O\n0.525756 0.626853 0.707290 O\n0.681534 0.080437 0.707290 O\n0.626853 0.707290 0.525756 O\n0.626853 0.419563 0.101096 O\n0.707290 0.525756 0.626853 O\n0.818466 0.525756 0.398904 O\n0.974244 0.792710 0.873147 O\n0.792710 0.873147 0.974244 O\n0.707290 0.681534 0.080437 O\n0.419563 0.101096 0.626853 O\n0.398904 0.818466 0.525756 O\n0.080437 0.707290 0.681534 O\n0.101096 0.626853 0.419563 O\n0.525756 0.398904 0.818466 O\n0.080437 0.873147 0.398904 O\n0.974244 0.681534 0.101096 O\n0.181534 0.474244 0.601096 O\n0.681534 0.101096 0.974244 O\n0.792710 0.419563 0.818466 O\n0.398904 0.080437 0.873147 O\n0.873147 0.974244 0.792710 O\n0.580437 0.181534 0.207290 O\n0.126853 0.601096 0.919563 O\n0.898904 0.025756 0.318466 O\n0.474244 0.373147 0.292710 O\n0.318466 0.919563 0.292710 O\n0.373147 0.292710 0.474244 O\n0.373147 0.580437 0.898904 O\n0.292710 0.474244 0.373147 O\n0.126853 0.025756 0.207290 O\n0.601096 0.919563 0.126853 O\n0.207290 0.580437 0.181534 O\n0.181534 0.207290 0.580437 O\n0.318466 0.898904 0.025756 O\n0.025756 0.318466 0.898904 O\n0.919563 0.126853 0.601096 O\n0.474244 0.601096 0.181534 O\n0.898904 0.373147 0.580437 O\n0.919563 0.292710 0.318466 O\n0.601096 0.181534 0.474244 O\n0.580437 0.898904 0.373147 O\n0.292710 0.318466 0.919563 O\n0.207290 0.126853 0.025756 O\n0.025756 0.207290 0.126853 O\n0.818466 0.792710 0.419563 O\n",
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],
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"density": 5.322490611279588,
"density_atomic": 0.09027275961646815,
"volume": 886.2031064507955,
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"formula_full": "Zn12 Cr8 Ge12 O48",
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"energy": -546.1756291,
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},
{
"id": "mp-774815",
"created_at": "2022-09-04T14:43:53.507306Z",
"structure_string": "Na9 Li7 V16 O48\n1.0\n4.637630 5.207261 0.000000\n-4.637630 5.207261 0.000000\n0.000000 2.608013 22.365797\nNa Li V O\n9 7 16 48\ndirect\n0.522883 0.477117 0.000000 Na\n0.227125 0.023568 0.874758 Na\n0.023599 0.976401 0.500000 Na\n0.726403 0.523603 0.374995 Na\n0.273670 0.226362 0.250046 Na\n0.976432 0.772875 0.125242 Na\n0.773638 0.726330 0.749954 Na\n0.895938 0.104062 0.000000 Na\n0.476397 0.273597 0.625005 Na\n0.100860 0.649140 0.625002 Li\n0.850770 0.399769 0.874723 Li\n0.399142 0.600858 0.500000 Li\n0.350860 0.899140 0.374998 Li\n0.649144 0.850893 0.249997 Li\n0.600231 0.149230 0.125277 Li\n0.149107 0.350856 0.750003 Li\n0.011790 0.567009 0.999646 V\n0.319228 0.510155 0.874643 V\n0.239771 0.431123 0.375258 V\n0.181129 0.739752 0.250281 V\n0.489845 0.680772 0.125357 V\n0.069961 0.260498 0.125484 V\n0.432991 0.988210 0.000354 V\n0.260248 0.818871 0.749719 V\n0.739502 0.930039 0.874516 V\n0.568877 0.760229 0.624742 V\n0.931122 0.489794 0.500256 V\n0.510206 0.068878 0.499744 V\n0.818851 0.010196 0.374755 V\n0.760084 0.318901 0.249826 V\n0.681099 0.239916 0.750174 V\n0.989804 0.181149 0.625245 V\n0.094620 0.470439 0.072081 O\n0.028024 0.405868 0.427957 O\n0.222859 0.594924 0.946889 O\n0.155854 0.528023 0.302967 O\n0.538230 0.395306 0.887336 O\n0.344279 0.722027 0.822023 O\n0.074646 0.640344 0.525048 O\n0.277973 0.655721 0.177977 O\n0.604694 0.461770 0.112664 O\n0.038020 0.895480 0.387347 O\n0.390350 0.574632 0.400045 O\n0.109688 0.675329 0.724946 O\n0.405076 0.777141 0.053111 O\n0.857480 0.431482 0.973615 O\n0.218287 0.107039 0.986497 O\n0.645378 0.538072 0.262367 O\n0.324671 0.890312 0.275054 O\n0.425368 0.609650 0.599955 O\n0.529561 0.905380 0.927919 O\n0.104520 0.961980 0.612653 O\n0.175310 0.359665 0.849995 O\n0.854719 0.711122 0.862358 O\n0.288878 0.145281 0.137642 O\n0.640335 0.824690 0.150005 O\n0.359656 0.925354 0.474952 O\n0.711959 0.604537 0.487651 O\n0.145571 0.038021 0.762313 O\n0.824645 0.390310 0.775033 O\n0.892961 0.781713 0.013503 O\n0.471977 0.844146 0.697033 O\n0.568518 0.142520 0.026385 O\n0.675315 0.859706 0.349952 O\n0.354518 0.211969 0.362646 O\n0.788031 0.645482 0.637354 O\n0.140294 0.324685 0.650048 O\n0.594132 0.971976 0.572043 O\n0.891454 0.074887 0.897582 O\n0.609690 0.175355 0.224967 O\n0.961979 0.854429 0.237687 O\n0.395463 0.288041 0.512349 O\n0.721974 0.094123 0.447051 O\n0.925113 0.108546 0.102418 O\n0.654993 0.027716 0.802607 O\n0.461928 0.354622 0.737633 O\n0.844115 0.221980 0.322077 O\n0.778020 0.155885 0.677923 O\n0.972284 0.345007 0.197393 O\n0.905877 0.278026 0.552949 O\n",
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"elements": [
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"formula_full": "Na9 Li7 V16 O48",
"formula_reduced": "Na9Li7V16O48",
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"energy": -599.25304843,
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},
{
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