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{
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"results": [
{
"id": "mp-776806",
"created_at": "2022-09-04T14:43:51.030517Z",
"structure_string": "Li4 V3 Fe3 Sn2 O16\n1.0\n5.987309 0.000000 0.000000\n-2.979931 5.198256 0.000000\n-0.027287 -0.029495 9.803032\nLi V Fe Sn O\n4 3 3 2 16\ndirect\n0.658788 0.330953 0.104281 Li\n0.007427 0.002972 0.006894 Li\n0.005913 0.002070 0.505836 Li\n0.324798 0.663262 0.606561 Li\n0.173603 0.824436 0.282795 V\n0.342980 0.170991 0.780102 V\n0.171510 0.342775 0.286386 V\n0.833054 0.662266 0.787101 Fe\n0.832343 0.170430 0.787141 Fe\n0.668772 0.832165 0.285643 Fe\n0.665779 0.331749 0.508294 Sn\n0.336431 0.667921 0.007987 Sn\n0.842086 0.677334 0.400524 O\n0.959382 0.479008 0.660965 O\n0.641576 0.321104 0.892681 O\n0.015660 0.007645 0.693278 O\n0.011652 0.994202 0.194113 O\n0.842807 0.161478 0.399829 O\n0.508343 0.475139 0.660945 O\n0.509643 0.033396 0.661505 O\n0.682185 0.841414 0.901332 O\n0.324012 0.157351 0.400942 O\n0.476679 0.964226 0.162713 O\n0.479212 0.516527 0.162432 O\n0.326395 0.679017 0.393945 O\n0.164284 0.840365 0.899119 O\n0.031555 0.526604 0.158494 O\n0.163130 0.323504 0.900322 O\n",
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"formula_full": "Li4 V3 Fe3 Sn2 O16",
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"spacegroup": 1
},
{
"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,
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"elements": [
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"P",
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],
"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,
"energy_per_atom": -6.544429269,
"energy_above_hull": null,
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"total_magnetization": 9.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.170000Z",
"spacegroup": 1
},
{
"id": "mp-1215825",
"created_at": "2022-09-04T14:43:51.221744Z",
"structure_string": "Zn3 Cu1 W4 O16\n1.0\n5.826154 0.000000 0.000000\n0.000000 6.765299 0.000000\n0.000000 0.399538 7.017878\nZn Cu W O\n3 1 4 16\ndirect\n0.326163 0.248074 0.251918 Zn\n0.326163 0.751926 0.748082 Zn\n0.672417 0.500000 0.500000 Zn\n0.664599 0.000000 0.000000 Cu\n0.827676 0.500000 0.000000 W\n0.825003 0.000000 0.500000 W\n0.174123 0.247603 0.749291 W\n0.174123 0.752397 0.250709 W\n0.107770 0.200626 0.483264 O\n0.106604 0.698525 0.983687 O\n0.893102 0.546373 0.263532 O\n0.897182 0.048507 0.761039 O\n0.106604 0.301475 0.016313 O\n0.107770 0.799374 0.516736 O\n0.893102 0.453627 0.736468 O\n0.897182 0.951493 0.238961 O\n0.625463 0.206311 0.445731 O\n0.630622 0.712003 0.950151 O\n0.374781 0.542168 0.300978 O\n0.376183 0.041603 0.803570 O\n0.630622 0.287997 0.049849 O\n0.625463 0.793689 0.554269 O\n0.374781 0.457832 0.699022 O\n0.376183 0.958397 0.196430 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-O-W-Zn",
"density": 7.5105972655005235,
"density_atomic": 0.08676338197842814,
"volume": 276.61439022705554,
"volume_molar": 6.940878309120403,
"formula_full": "Zn3 Cu1 W4 O16",
"formula_reduced": "Zn3Cu(WO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -185.88314583,
"energy_per_atom": -7.74513107625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:22.032000Z",
"spacegroup": 3
},
{
"id": "mp-5992",
"created_at": "2022-09-04T14:43:51.412666Z",
"structure_string": "La1 B2 Ir2 C1\n1.0\n-1.946871 1.946871 5.256530\n1.946871 -1.946871 5.256530\n1.946871 1.946871 -5.256530\nLa B Ir C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.355673 0.355673 0.000000 B\n0.644327 0.644327 0.000000 B\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 C\n",
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"elements": [
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],
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"volume": 79.69544331422054,
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"formula_full": "La1 B2 Ir2 C1",
"formula_reduced": "LaB2Ir2C",
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"energy": -48.64461138,
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"energy_uncorrected": -48.64461138,
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"spacegroup": 139
},
{
"id": "mp-505402",
"created_at": "2022-09-04T14:43:51.507327Z",
"structure_string": "Cu8 W4 O16\n1.0\n5.933540 0.000000 0.000000\n-0.313478 8.107467 0.000000\n-0.757890 -2.839271 7.759544\nCu W O\n8 4 16\ndirect\n0.224287 0.708700 0.902940 Cu\n0.775713 0.291300 0.097060 Cu\n0.126668 0.359117 0.551731 Cu\n0.000000 0.000000 0.000000 Cu\n0.855936 0.761985 0.163181 Cu\n0.873332 0.640883 0.448269 Cu\n0.144064 0.238015 0.836819 Cu\n0.000000 0.000000 0.500000 Cu\n0.513376 0.927187 0.677707 W\n0.650509 0.355083 0.725300 W\n0.486624 0.072813 0.322293 W\n0.349491 0.644917 0.274700 W\n0.288942 0.822671 0.750826 O\n0.492907 0.461414 0.160041 O\n0.507093 0.538586 0.839959 O\n0.563772 0.829069 0.213131 O\n0.436228 0.170931 0.786869 O\n0.711058 0.177329 0.249174 O\n0.858891 0.451391 0.624275 O\n0.416940 0.286092 0.509442 O\n0.240439 0.066859 0.173287 O\n0.759561 0.933141 0.826713 O\n0.132031 0.669130 0.100102 O\n0.141109 0.548609 0.375725 O\n0.706025 0.075836 0.549706 O\n0.867969 0.330870 0.899898 O\n0.583060 0.713908 0.490558 O\n0.293975 0.924164 0.450294 O\n",
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],
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"formula_full": "Cu8 W4 O16",
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{
"id": "mp-25464",
"created_at": "2022-09-04T14:43:51.654954Z",
"structure_string": "Li2 Co2 P2 C2 O14\n1.0\n6.071143 0.000000 0.000000\n0.000000 5.031859 0.000000\n0.000000 0.630491 8.576513\nLi Co P C O\n2 2 2 2 14\ndirect\n0.990014 0.219779 0.220363 Li\n0.490014 0.780221 0.779637 Li\n0.749759 0.790758 0.334274 Co\n0.249759 0.209242 0.665726 Co\n0.254800 0.721816 0.429664 P\n0.754800 0.278184 0.570336 P\n0.748942 0.725420 0.066349 C\n0.248942 0.274580 0.933651 C\n0.560444 0.180400 0.678405 O\n0.753216 0.959788 0.125620 O\n0.266874 0.464021 0.817585 O\n0.766874 0.535979 0.182415 O\n0.449296 0.791955 0.315439 O\n0.765336 0.137459 0.417604 O\n0.949296 0.208045 0.684561 O\n0.265336 0.862541 0.582396 O\n0.060444 0.819600 0.321595 O\n0.239612 0.416367 0.468273 O\n0.724908 0.683408 0.928243 O\n0.224908 0.316592 0.071757 O\n0.739612 0.583633 0.531727 O\n0.253216 0.040212 0.874380 O\n",
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"density": 2.7994685025247676,
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"volume": 262.00505813905664,
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"formula_full": "Li2 Co2 P2 C2 O14",
"formula_reduced": "LiCoPCO7",
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{
"id": "mp-555845",
"created_at": "2022-09-04T14:43:50.754852Z",
"structure_string": "Ba2 Li2 Zr4 F22\n1.0\n-4.168761 4.168761 5.728018\n4.168761 -4.168761 5.728018\n4.168761 4.168761 -5.728018\nBa Li Zr F\n2 2 4 22\ndirect\n0.193244 0.193244 0.000000 Ba\n0.806756 0.806756 0.000000 Ba\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.636535 0.215021 0.851556 Zr\n0.784979 0.636535 0.421515 Zr\n0.363465 0.784979 0.148444 Zr\n0.215021 0.363465 0.578485 Zr\n0.809549 0.531712 0.132465 F\n0.813984 0.878806 0.692790 F\n0.052400 0.838114 0.563887 F\n0.161886 0.725773 0.214285 F\n0.531712 0.399247 0.722162 F\n0.677084 0.809549 0.277838 F\n0.488512 0.052400 0.214285 F\n0.600753 0.322916 0.132465 F\n0.511488 0.947600 0.785715 F\n0.121194 0.813984 0.935178 F\n0.500000 0.000000 0.500000 F\n0.878806 0.186016 0.064822 F\n0.947600 0.161886 0.436113 F\n0.468288 0.600753 0.277838 F\n0.399247 0.677084 0.867535 F\n0.190451 0.468288 0.867535 F\n0.322916 0.190451 0.722162 F\n0.838114 0.274227 0.785715 F\n0.000000 0.500000 0.500000 F\n0.725773 0.511488 0.563887 F\n0.186016 0.121194 0.307210 F\n0.274227 0.488512 0.436113 F\n",
"nsites": 30,
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"density": 4.468081755390938,
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"volume": 398.1790075764881,
"volume_molar": 7.992966771009059,
"formula_full": "Ba2 Li2 Zr4 F22",
"formula_reduced": "BaLiZr2F11",
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"energy": -203.2709038,
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"spacegroup": 87
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{
"id": "mp-756572",
"created_at": "2022-09-04T14:43:50.755306Z",
"structure_string": "Li1 V1 Te2 W1 O12\n1.0\n5.138040 0.000000 0.000000\n0.003329 5.286143 0.000000\n0.018612 0.358189 7.380095\nLi V Te W O\n1 1 2 1 12\ndirect\n0.499460 0.051331 0.287037 Li\n0.491552 0.490907 0.509007 V\n0.501966 0.494837 0.998846 Te\n0.992557 0.991922 0.495285 Te\n0.005431 0.993556 0.990702 W\n0.696271 0.792386 0.434410 O\n0.892149 0.989089 0.747032 O\n0.687310 0.177766 0.055025 O\n0.786234 0.287675 0.438981 O\n0.191643 0.302944 0.939964 O\n0.606639 0.485578 0.745431 O\n0.395520 0.491610 0.244998 O\n0.811190 0.688274 0.048255 O\n0.207073 0.689533 0.546632 O\n0.313347 0.805128 0.940906 O\n0.119261 0.993912 0.244328 O\n0.302396 0.187953 0.540360 O\n",
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"formula_full": "Li1 V1 Te2 W1 O12",
"formula_reduced": "LiVTe2WO12",
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"energy": -120.15833833,
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},
{
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