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{
"count": 146323,
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"results": [
{
"id": "mp-778556",
"created_at": "2022-09-04T14:39:24.489344Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.652734 0.000000 0.000000\n-0.805894 8.619329 0.000000\n-3.423986 -3.783705 11.580218\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.999400 0.003829 0.123799 Li\n0.995620 0.003312 0.625964 Li\n0.711788 0.289726 0.374044 Li\n0.499717 0.498847 0.250228 Li\n0.712904 0.289041 0.875903 Li\n0.499465 0.499804 0.499559 Li\n0.288352 0.711715 0.123675 Li\n0.500525 0.502639 0.751164 Li\n0.498648 0.499979 0.999295 Li\n0.289084 0.711461 0.625570 Li\n0.006716 0.996331 0.373489 Li\n0.002792 0.996759 0.875689 Li\n0.371324 0.057648 0.065373 Mn\n0.630280 0.941283 0.935086 Mn\n0.056990 0.373232 0.315090 Mn\n0.057207 0.375562 0.815295 Mn\n0.942219 0.621917 0.179913 V\n0.942952 0.623188 0.679759 V\n0.621456 0.942635 0.429966 V\n0.380347 0.055626 0.570552 V\n0.711256 0.284691 0.124816 P\n0.860196 0.665835 0.431660 P\n0.665654 0.859118 0.180924 P\n0.714305 0.287917 0.625056 P\n0.865420 0.664900 0.932122 P\n0.660827 0.861236 0.682952 P\n0.339765 0.133687 0.316549 P\n0.133470 0.339846 0.067139 P\n0.284467 0.711832 0.374548 P\n0.334485 0.135752 0.818616 P\n0.139100 0.338761 0.567760 P\n0.287789 0.715445 0.875052 P\n0.989141 0.656213 0.044993 O\n0.945662 0.615009 0.336420 O\n0.737215 0.173557 0.013760 O\n0.986925 0.661561 0.544430 O\n0.827559 0.261807 0.236058 O\n0.849247 0.840083 0.199281 O\n0.734515 0.460129 0.115794 O\n0.840161 0.849605 0.451473 O\n0.947961 0.609706 0.835476 O\n0.740867 0.173008 0.516485 O\n0.827021 0.264609 0.736907 O\n0.843271 0.842627 0.695993 O\n0.702299 0.545562 0.397741 O\n0.613906 0.946455 0.086252 O\n0.661818 0.985112 0.294369 O\n0.537368 0.258223 0.136594 O\n0.736735 0.462618 0.614714 O\n0.546025 0.701156 0.147382 O\n0.855885 0.850065 0.952608 O\n0.704296 0.548996 0.898578 O\n0.601466 0.951565 0.589690 O\n0.453782 0.295983 0.352095 O\n0.662891 0.984984 0.799479 O\n0.538458 0.262063 0.634049 O\n0.461591 0.735559 0.367636 O\n0.342299 0.012311 0.200409 O\n0.542972 0.701862 0.647426 O\n0.402782 0.046493 0.411236 O\n0.295763 0.453329 0.102372 O\n0.143247 0.157101 0.055054 O\n0.450311 0.296802 0.852259 O\n0.258500 0.536044 0.384562 O\n0.463005 0.738965 0.864993 O\n0.344383 0.011724 0.706095 O\n0.391212 0.052425 0.915387 O\n0.298307 0.456465 0.602906 O\n0.156117 0.143681 0.302527 O\n0.174347 0.739487 0.265038 O\n0.259481 0.827121 0.484033 O\n0.045499 0.404850 0.162637 O\n0.158488 0.156751 0.555667 O\n0.260913 0.539399 0.884698 O\n0.149603 0.145763 0.798845 O\n0.173990 0.743273 0.766528 O\n0.014215 0.336581 0.451997 O\n0.263833 0.827551 0.987201 O\n0.048537 0.401141 0.661817 O\n0.011611 0.341074 0.951445 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1656176329479555,
"density_atomic": 0.0926288859525632,
"volume": 863.6614720916468,
"volume_molar": 6.501363692405886,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.35824788,
"energy_per_atom": -7.5919780985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.91024788,
"band_gap": 0.3859999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.856000Z",
"spacegroup": 1
},
{
"id": "mp-1177636",
"created_at": "2022-09-04T14:42:01.270925Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.662794 0.000000 0.000000\n-0.836187 8.631183 0.000000\n-3.433797 -3.803057 11.560280\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003285 0.001431 0.124934 Li\n0.003185 0.994770 0.624075 Li\n0.707562 0.289950 0.373302 Li\n0.500671 0.501971 0.251172 Li\n0.712027 0.292961 0.876662 Li\n0.499355 0.500150 0.497715 Li\n0.291772 0.712816 0.126677 Li\n0.500728 0.501843 0.750939 Li\n0.500728 0.499466 0.001180 Li\n0.287413 0.709282 0.622656 Li\n0.999328 0.997205 0.373220 Li\n0.999770 0.004452 0.875304 Li\n0.626789 0.941825 0.434803 Mn\n0.374946 0.055244 0.066473 Mn\n0.055494 0.376459 0.314024 Mn\n0.055169 0.375771 0.814287 Mn\n0.941868 0.622802 0.179985 V\n0.942673 0.623577 0.679177 V\n0.623474 0.941962 0.932847 V\n0.377789 0.055749 0.568579 V\n0.711049 0.287763 0.125182 P\n0.867692 0.666947 0.433267 P\n0.665353 0.859304 0.184650 P\n0.711353 0.288299 0.624228 P\n0.860557 0.666370 0.931614 P\n0.662626 0.862388 0.680623 P\n0.334372 0.136051 0.315616 P\n0.133034 0.338016 0.065913 P\n0.287152 0.711859 0.373855 P\n0.336903 0.131964 0.819319 P\n0.139707 0.338354 0.567805 P\n0.287215 0.711657 0.875132 P\n0.986221 0.663528 0.045174 O\n0.949472 0.610842 0.336236 O\n0.739646 0.175493 0.016519 O\n0.993197 0.656401 0.545193 O\n0.826216 0.267957 0.237963 O\n0.848930 0.840891 0.203793 O\n0.731304 0.463055 0.115788 O\n0.857350 0.851826 0.455381 O\n0.945196 0.615350 0.835889 O\n0.734060 0.173870 0.513067 O\n0.827019 0.265375 0.735267 O\n0.844755 0.844259 0.693095 O\n0.705931 0.552155 0.399855 O\n0.615922 0.947499 0.091056 O\n0.663063 0.983279 0.300217 O\n0.536784 0.257839 0.136662 O\n0.735092 0.462500 0.613475 O\n0.545136 0.700738 0.148876 O\n0.841404 0.849887 0.951058 O\n0.702177 0.546104 0.897518 O\n0.600670 0.952107 0.586293 O\n0.450775 0.297209 0.350858 O\n0.663431 0.986386 0.795784 O\n0.537746 0.263113 0.636652 O\n0.464539 0.736714 0.366968 O\n0.341811 0.012684 0.200955 O\n0.544827 0.703103 0.645767 O\n0.388950 0.051524 0.411321 O\n0.295800 0.451112 0.101807 O\n0.142319 0.154805 0.051594 O\n0.450323 0.294455 0.854194 O\n0.260552 0.534815 0.381748 O\n0.463611 0.732463 0.867019 O\n0.343513 0.009647 0.705477 O\n0.403067 0.045828 0.915451 O\n0.299197 0.456741 0.603927 O\n0.149765 0.147093 0.295019 O\n0.176507 0.738133 0.263768 O\n0.260745 0.823802 0.483918 O\n0.043596 0.402832 0.160189 O\n0.158437 0.156901 0.557241 O\n0.257349 0.536355 0.884843 O\n0.153519 0.141459 0.804571 O\n0.175842 0.740468 0.766687 O\n0.017356 0.334943 0.451122 O\n0.266714 0.825685 0.987941 O\n0.047813 0.399991 0.661317 O\n0.011307 0.342123 0.950269 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1630447594519064,
"density_atomic": 0.09255360130568878,
"volume": 864.3639887741766,
"volume_molar": 6.50665201034144,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.41176749,
"energy_per_atom": -7.592647093625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -560.96376749,
"band_gap": 0.5808,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.629000Z",
"spacegroup": 1
},
{
"id": "mp-777866",
"created_at": "2022-09-04T14:42:17.605589Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.831481 0.000000 0.000000\n0.391473 9.831334 0.000000\n0.422355 0.728493 9.830249\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.981163 0.001990 0.048541 Li\n0.140150 0.052720 0.739336 Li\n0.729361 0.132810 0.069449 Li\n0.645166 0.230698 0.550619 Li\n0.950833 0.276714 0.851271 Li\n0.433124 0.366385 0.767121 Li\n0.765861 0.445625 0.356288 Li\n0.452901 0.500129 0.515017 Li\n0.544808 0.645108 0.235246 Li\n0.341920 0.764807 0.473261 Li\n0.030167 0.724571 0.163300 Li\n0.268374 0.853732 0.951297 Li\n0.029223 0.253694 0.471355 Mn\n0.973554 0.738893 0.527178 Mn\n0.753281 0.759111 0.742049 Mn\n0.530500 0.972667 0.760940 Mn\n0.474679 0.028847 0.259126 V\n0.249292 0.245313 0.251584 V\n0.243521 0.465526 0.023958 V\n0.748474 0.536740 0.961426 V\n0.854071 0.056023 0.674326 P\n0.332329 0.147718 0.954611 P\n0.358304 0.172583 0.552428 P\n0.948272 0.325404 0.142725 P\n0.546745 0.354706 0.167646 P\n0.834759 0.447958 0.645620 P\n0.175083 0.545657 0.339569 P\n0.452271 0.648390 0.817410 P\n0.048803 0.678635 0.847725 P\n0.654598 0.824498 0.450572 P\n0.671663 0.852107 0.050468 P\n0.150982 0.948240 0.325761 P\n0.411763 0.033082 0.618675 O\n0.223357 0.056453 0.908857 O\n0.119047 0.107417 0.333036 O\n0.334817 0.119996 0.115344 O\n0.700860 0.094371 0.693516 O\n0.475017 0.113838 0.891725 O\n0.945856 0.099928 0.783571 O\n0.898351 0.122642 0.530627 O\n0.382188 0.168979 0.392209 O\n0.205226 0.183640 0.590567 O\n0.582397 0.198936 0.193380 O\n0.904792 0.210611 0.057740 O\n0.109587 0.324601 0.120225 O\n0.444494 0.289934 0.591719 O\n0.305083 0.303338 0.914561 O\n0.908114 0.311410 0.295821 O\n0.385305 0.377138 0.164641 O\n0.166331 0.383489 0.376820 O\n0.609976 0.399190 0.026896 O\n0.975390 0.376145 0.614999 O\n0.725363 0.404584 0.553808 O\n0.591448 0.441567 0.279486 O\n0.803782 0.415232 0.800926 O\n0.890506 0.466330 0.086043 O\n0.104612 0.534060 0.897266 O\n0.190376 0.578630 0.181823 O\n0.297438 0.590572 0.411546 O\n0.416868 0.564262 0.700901 O\n0.035958 0.612257 0.377780 O\n0.389577 0.595543 0.956159 O\n0.847274 0.607009 0.616810 O\n0.615592 0.631297 0.826361 O\n0.689497 0.693722 0.082898 O\n0.086329 0.707346 0.695364 O\n0.558743 0.716314 0.409759 O\n0.885371 0.675273 0.870071 O\n0.091838 0.786037 0.940130 O\n0.806622 0.797317 0.415692 O\n0.410150 0.802951 0.801413 O\n0.627608 0.830997 0.611936 O\n0.102256 0.874436 0.463203 O\n0.085670 0.903453 0.200454 O\n0.535661 0.893240 0.124034 O\n0.308907 0.919697 0.324276 O\n0.655694 0.883407 0.890760 O\n0.791034 0.934676 0.085858 O\n0.877061 0.897280 0.669089 O\n0.609850 0.969377 0.390744 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8774387572924427,
"density_atomic": 0.08419650677663154,
"volume": 950.1581842609619,
"volume_molar": 7.152482912356911,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -605.94137255,
"energy_per_atom": -7.574267156875,
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"updated_at": "2021-11-28T01:35:41.397000Z",
"spacegroup": 1
},
{
"id": "mp-690382",
"created_at": "2022-09-04T14:42:26.813141Z",
"structure_string": "Na18 Mg6 Zr6 P18 O72\n1.0\n9.069827 0.000000 0.000000\n-4.520653 7.874029 0.000000\n-0.035455 -0.079427 22.205031\nNa Mg Zr P O\n18 6 6 18 72\ndirect\n0.665094 0.324885 0.672655 Na\n0.119500 0.222198 0.871137 Na\n0.339095 0.683207 0.832320 Na\n0.545256 0.085923 0.793950 Na\n0.343653 0.667644 0.339039 Na\n0.081688 0.542565 0.708393 Na\n0.038047 0.724972 0.917752 Na\n0.783850 0.568304 0.534838 Na\n0.006736 0.017791 0.498653 Na\n0.210994 0.416144 0.459925 Na\n0.749781 0.883793 0.372394 Na\n0.709380 0.038748 0.584118 Na\n0.904328 0.431651 0.296597 Na\n0.466079 0.915468 0.204292 Na\n0.686029 0.323425 0.165135 Na\n0.895874 0.778782 0.120636 Na\n0.401915 0.185910 0.036388 Na\n0.364780 0.355292 0.256525 Na\n0.129511 0.866830 0.781527 Mg\n0.868999 0.128701 0.715966 Mg\n0.867492 0.137617 0.214098 Mg\n0.795185 0.198106 0.448995 Mg\n0.531916 0.460851 0.383646 Mg\n0.197602 0.801271 0.048897 Mg\n0.805809 0.180214 0.954846 Zr\n0.533888 0.479362 0.880415 Zr\n0.470558 0.523028 0.621522 Zr\n0.199499 0.815338 0.548522 Zr\n0.141422 0.868945 0.287223 Zr\n0.463782 0.531285 0.116375 Zr\n0.802868 0.901946 0.844000 P\n0.289258 0.288000 0.750613 P\n0.233537 0.479018 0.982632 P\n0.433818 0.866599 0.683226 P\n0.371167 0.037316 0.915115 P\n0.473560 0.238409 0.513418 P\n0.870572 0.429930 0.819097 P\n0.955773 0.622619 0.416525 P\n0.902232 0.804206 0.651713 P\n0.093607 0.206555 0.348633 P\n0.033015 0.372186 0.582728 P\n0.126902 0.568889 0.181108 P\n0.534819 0.763642 0.484976 P\n0.621888 0.965885 0.085956 P\n0.571556 0.137492 0.317789 P\n0.766743 0.525621 0.015511 P\n0.701660 0.706495 0.250158 P\n0.196914 0.097339 0.152337 P\n0.714792 0.454038 0.834143 O\n0.671132 0.545075 0.960675 O\n0.839178 0.010756 0.902953 O\n0.386974 0.215001 0.902869 O\n0.772660 0.992095 0.791659 O\n0.633774 0.731030 0.855246 O\n0.418541 0.373204 0.697472 O\n0.366321 0.412695 0.806273 O\n0.336438 0.503651 0.923412 O\n0.459963 0.712795 0.668932 O\n0.603230 0.034901 0.687910 O\n0.556351 0.073729 0.925187 O\n0.118924 0.277966 0.737637 O\n0.379447 0.786673 0.500596 O\n0.067117 0.306647 0.974061 O\n0.205704 0.627467 0.992740 O\n0.326893 0.824112 0.740795 O\n0.337061 0.880241 0.627061 O\n0.299251 0.918165 0.859942 O\n0.511403 0.343424 0.574000 O\n0.051620 0.549280 0.568528 O\n0.259464 0.961202 0.970703 O\n0.446347 0.334628 0.462536 O\n0.302400 0.067785 0.523149 O\n0.035415 0.602704 0.812370 O\n0.891777 0.335284 0.873432 O\n0.078444 0.700314 0.361021 O\n0.280431 0.120093 0.765279 O\n0.824502 0.325117 0.760068 O\n0.036547 0.747690 0.471287 O\n0.997661 0.775888 0.702740 O\n0.998477 0.831596 0.589356 O\n0.118921 0.050123 0.333037 O\n0.268994 0.369395 0.356800 O\n0.956166 0.875735 0.837094 O\n0.216884 0.406276 0.595584 O\n0.784263 0.610935 0.404315 O\n0.045045 0.119054 0.166078 O\n0.732243 0.629245 0.640502 O\n0.866107 0.950370 0.658716 O\n0.991828 0.159210 0.408070 O\n0.002388 0.231158 0.294885 O\n0.964405 0.250955 0.528019 O\n0.178439 0.677521 0.241398 O\n0.720352 0.879674 0.236858 O\n0.916359 0.299749 0.638033 O\n0.110239 0.668884 0.129649 O\n0.963168 0.401610 0.193555 O\n0.700796 0.935714 0.479429 O\n0.556093 0.666787 0.539247 O\n0.742197 0.035572 0.031175 O\n0.944216 0.451463 0.428906 O\n0.490734 0.660033 0.425998 O\n0.699278 0.079756 0.141456 O\n0.665168 0.109869 0.370142 O\n0.670385 0.171510 0.257508 O\n0.778330 0.363770 0.004581 O\n0.936709 0.687068 0.023653 O\n0.625167 0.210046 0.505538 O\n0.881443 0.726052 0.261935 O\n0.447202 0.944720 0.073535 O\n0.398405 0.962938 0.308130 O\n0.537047 0.285493 0.327514 O\n0.654548 0.488906 0.073800 O\n0.627941 0.581419 0.194475 O\n0.581054 0.624750 0.304213 O\n0.367061 0.273779 0.145557 O\n0.233661 0.015271 0.208950 O\n0.601960 0.785452 0.099565 O\n0.170632 0.993230 0.095449 O\n0.330801 0.453087 0.036649 O\n0.284167 0.541113 0.170322 O\n",
"nsites": 120,
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"elements": [
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"Mg",
"Zr",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P-Zr",
"density": 2.949222257364641,
"density_atomic": 0.07567176242289952,
"volume": 1585.7962885728432,
"volume_molar": 7.9582403887260345,
"formula_full": "Na18 Mg6 Zr6 P18 O72",
"formula_reduced": "Na3MgZr(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -890.11800584,
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"band_gap": 3.9455,
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{
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.755823 0.000000 0.000000\n0.433817 9.841100 0.000000\n0.614460 0.891080 9.813424\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.242490 0.512221 0.986390 Li\n0.384916 0.259163 0.004993 Li\n0.472554 0.562455 0.774726 Li\n0.177994 0.734240 0.773220 Li\n0.604168 0.988578 0.747283 Li\n0.810629 0.745861 0.625889 Li\n0.752363 0.011645 0.495162 Li\n0.529982 0.225693 0.441094 Li\n0.978647 0.924638 0.303290 Li\n0.818494 0.231580 0.267972 Li\n0.193503 0.381983 0.248919 Li\n0.023238 0.693412 0.076201 Li\n0.218445 0.027268 0.740213 Mn\n0.506322 0.531251 0.464841 Mn\n0.499307 0.757916 0.247447 Mn\n0.722197 0.737423 0.028965 Mn\n0.784783 0.249160 0.971941 V\n0.000728 0.246963 0.753050 V\n0.001998 0.464143 0.531293 V\n0.281701 0.966134 0.253937 V\n0.404733 0.825200 0.948460 P\n0.899979 0.945722 0.825935 P\n0.929927 0.550683 0.838256 P\n0.304000 0.341648 0.678696 P\n0.697000 0.319316 0.663277 P\n0.425788 0.831529 0.556248 P\n0.071416 0.153172 0.449944 P\n0.802606 0.679903 0.347944 P\n0.199767 0.653660 0.313272 P\n0.576152 0.445292 0.159380 P\n0.591779 0.054356 0.185079 P\n0.095422 0.176749 0.055789 P\n0.856733 0.870314 0.967011 O\n0.563073 0.824333 0.917735 O\n0.791640 0.614259 0.886132 O\n0.345496 0.962755 0.882222 O\n0.339941 0.698481 0.903841 O\n0.924982 0.390384 0.873906 O\n0.054776 0.602266 0.903609 O\n0.120930 0.168810 0.897576 O\n0.873860 0.103988 0.839298 O\n0.669467 0.305109 0.820967 O\n0.056132 0.908144 0.802790 O\n0.348941 0.407360 0.802329 O\n0.812493 0.912542 0.711050 O\n0.943786 0.586892 0.679549 O\n0.332780 0.183996 0.690516 O\n0.142210 0.376358 0.670852 O\n0.287030 0.865601 0.631658 O\n0.549852 0.902204 0.598018 O\n0.860702 0.323295 0.623674 O\n0.633231 0.458595 0.615286 O\n0.444445 0.670604 0.585972 O\n0.647487 0.196323 0.598193 O\n0.076466 0.121209 0.612028 O\n0.372776 0.391601 0.538351 O\n0.843772 0.802783 0.419883 O\n0.141333 0.591106 0.450662 O\n0.862205 0.543067 0.409849 O\n0.412127 0.872991 0.398766 O\n0.639688 0.669635 0.371717 O\n0.939647 0.096613 0.402690 O\n0.072369 0.310999 0.411206 O\n0.204162 0.086145 0.391177 O\n0.361583 0.631229 0.318322 O\n0.155544 0.808998 0.296495 O\n0.561435 0.412694 0.319845 O\n0.650831 0.108843 0.309326 O\n0.844923 0.697365 0.192650 O\n0.624496 0.895299 0.186790 O\n0.156595 0.582436 0.191283 O\n0.433296 0.087895 0.181232 O\n0.591849 0.605391 0.120937 O\n0.372964 0.832123 0.109009 O\n0.713096 0.372395 0.116194 O\n0.939782 0.206873 0.096389 O\n0.449131 0.405084 0.093888 O\n0.132081 0.036059 0.129628 O\n0.186654 0.290837 0.089742 O\n0.658189 0.111555 0.047848 O\n",
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"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9018427996703084,
"density_atomic": 0.0849105915210028,
"volume": 942.1675030989725,
"volume_molar": 7.092331653949685,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.60638451,
"energy_per_atom": -7.582579806375,
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"energy_uncorrected": -560.15838451,
"band_gap": 0.2709999999999999,
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"is_magnetic": true,
"total_magnetization": 24.0004657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.001000Z",
"spacegroup": 1
},
{
"id": "mp-755440",
"created_at": "2022-09-04T14:45:30.587409Z",
"structure_string": "Li1 La3 Ti3 Cr1 O12\n1.0\n5.522529 -0.016289 -0.002013\n-0.016315 5.541203 -0.004445\n-0.004467 -0.006294 7.836954\nLi La Ti Cr O\n1 3 3 1 12\ndirect\n0.028785 0.970608 0.258872 Li\n0.493081 0.532560 0.253709 La\n0.502337 0.471455 0.748367 La\n0.991367 0.973096 0.746449 La\n0.999601 0.498784 0.006770 Ti\n0.999384 0.497076 0.490405 Ti\n0.500974 0.004148 0.013155 Ti\n0.498094 0.003088 0.495177 Cr\n0.931044 0.474979 0.248996 O\n0.218172 0.783826 0.046430 O\n0.209356 0.784752 0.450846 O\n0.287975 0.289934 0.026833 O\n0.287060 0.295407 0.472837 O\n0.584957 0.997812 0.247047 O\n0.422573 0.001669 0.749695 O\n0.713728 0.715965 0.533090 O\n0.716613 0.720714 0.964632 O\n0.775534 0.230349 0.548999 O\n0.772597 0.229432 0.948452 O\n0.066766 0.524344 0.749240 O\n",
"nsites": 20,
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"elements": [
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"La",
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"Cr",
"O"
],
"chemical_system": "Cr-La-Li-O-Ti",
"density": 5.617164550229657,
"density_atomic": 0.08339591438584888,
"volume": 239.81990181756098,
"volume_molar": 7.22114602897366,
"formula_full": "Li1 La3 Ti3 Cr1 O12",
"formula_reduced": "LiLa3Ti3CrO12",
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"updated_at": "2021-11-28T01:37:05.304000Z",
"spacegroup": 1
},
{
"id": "mp-1177669",
"created_at": "2022-09-04T14:45:31.436189Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.003704 0.010017 -0.016004\n3.952859 -7.483129 -0.004228\n3.987014 2.120972 -14.091849\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.151798 0.249405 0.331296 Li\n0.147556 0.800810 0.135557 Li\n0.149408 0.295755 0.634441 Li\n0.143769 0.730746 0.461380 Li\n0.148869 0.230078 0.960669 Li\n0.148256 0.751292 0.831098 Li\n0.851312 0.250450 0.165403 Li\n0.852048 0.772215 0.039607 Li\n0.853247 0.274484 0.541740 Li\n0.858060 0.694369 0.366282 Li\n0.853901 0.197195 0.865293 Li\n0.855125 0.744971 0.663924 Li\n0.046600 0.977261 0.326452 Mn\n0.557591 0.222933 0.074459 Mn\n0.953489 0.525405 0.175130 Mn\n0.950992 0.023637 0.674675 Mn\n0.048466 0.474669 0.824487 V\n0.445968 0.274339 0.424873 V\n0.559211 0.718768 0.574410 V\n0.441926 0.782301 0.925709 V\n0.253875 0.086217 0.121791 P\n0.252254 0.023041 0.480904 P\n0.249695 0.521999 0.275928 P\n0.250972 0.018048 0.772766 P\n0.252259 0.578208 0.622158 P\n0.250587 0.526762 0.978692 P\n0.745561 0.479313 0.016515 P\n0.751078 0.410233 0.376220 P\n0.748694 0.982394 0.229988 P\n0.747530 0.484808 0.731982 P\n0.748085 0.977832 0.518562 P\n0.751923 0.910839 0.874054 P\n0.099127 0.252294 0.099521 O\n0.202577 0.067991 0.227559 O\n0.095128 0.632070 0.071777 O\n0.097681 0.128280 0.574334 O\n0.094064 0.482776 0.281614 O\n0.425716 0.097367 0.092098 O\n0.280814 0.172793 0.428967 O\n0.194285 0.721498 0.258368 O\n0.196628 0.216600 0.755303 O\n0.279348 0.494418 0.375791 O\n0.415762 0.397388 0.197132 O\n0.097223 0.744098 0.600646 O\n0.282015 0.919019 0.059208 O\n0.282617 0.410275 0.559795 O\n0.576378 0.124762 0.306020 O\n0.197434 0.561029 0.729548 O\n0.201060 0.922623 0.418356 O\n0.192231 0.433634 0.915123 O\n0.725298 0.002292 0.130047 O\n0.574795 0.607990 0.994425 O\n0.578081 0.105853 0.493998 O\n0.094508 0.980373 0.779583 O\n0.724048 0.323239 0.064824 O\n0.580228 0.396073 0.408805 O\n0.420436 0.593213 0.597121 O\n0.278816 0.679638 0.927863 O\n0.903161 0.024294 0.226651 O\n0.420239 0.889019 0.502283 O\n0.418574 0.387963 0.995634 O\n0.279286 0.995993 0.873086 O\n0.792936 0.579968 0.079073 O\n0.792827 0.085250 0.579205 O\n0.795936 0.428994 0.271355 O\n0.416586 0.888250 0.694870 O\n0.728825 0.569312 0.440748 O\n0.734152 0.069002 0.934789 O\n0.908748 0.237451 0.395926 O\n0.577357 0.627867 0.805798 O\n0.728581 0.509511 0.630885 O\n0.794130 0.793262 0.254291 O\n0.792926 0.293976 0.752611 O\n0.722174 0.828340 0.569805 O\n0.578850 0.896200 0.908910 O\n0.904700 0.522623 0.730872 O\n0.903515 0.873799 0.424888 O\n0.902012 0.381121 0.920802 O\n0.794568 0.924373 0.768547 O\n0.903518 0.735066 0.894695 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": 2.879501317001339,
"density_atomic": 0.0842568591723401,
"volume": 949.477594890725,
"volume_molar": 7.147359656122752,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"updated_at": "2021-11-28T01:36:59.688000Z",
"spacegroup": 1
}
]
}