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{
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"results": [
{
"id": "mp-756155",
"created_at": "2022-09-04T14:41:12.556631Z",
"structure_string": "Li24 Fe4 O16\n1.0\n6.686419 -0.000441 -0.000446\n-0.000725 6.691772 4.671189\n0.000154 -6.690807 4.669748\nLi Fe O\n24 4 16\ndirect\n0.249994 0.474176 0.224114 Li\n0.249980 0.974188 0.724138 Li\n0.249974 0.224170 0.974103 Li\n0.249988 0.724164 0.474100 Li\n0.750048 0.525879 0.775843 Li\n0.750037 0.025870 0.275823 Li\n0.750019 0.775882 0.025860 Li\n0.750051 0.275895 0.525859 Li\n0.035137 0.642617 0.107340 Li\n0.035190 0.142625 0.607360 Li\n0.035109 0.857477 0.892512 Li\n0.035133 0.357469 0.392511 Li\n0.464963 0.642577 0.107415 Li\n0.464924 0.142596 0.607415 Li\n0.464796 0.857436 0.892572 Li\n0.464806 0.357436 0.392568 Li\n0.535014 0.142601 0.107477 Li\n0.535057 0.642596 0.607467 Li\n0.535192 0.357446 0.892574 Li\n0.535207 0.857435 0.392576 Li\n0.964843 0.142634 0.107400 Li\n0.964813 0.642640 0.607400 Li\n0.964898 0.357481 0.892495 Li\n0.964889 0.857476 0.392500 Li\n0.250249 0.999819 0.250178 Fe\n0.749649 0.999727 0.750094 Fe\n0.250397 0.500087 0.749958 Fe\n0.749748 0.499710 0.250169 Fe\n0.016257 0.605431 0.355372 O\n0.016236 0.105419 0.855376 O\n0.250081 0.238424 0.222359 O\n0.250078 0.738555 0.722179 O\n0.250132 0.472430 0.988416 O\n0.250101 0.972262 0.488536 O\n0.483601 0.605378 0.355208 O\n0.483599 0.105421 0.855224 O\n0.516484 0.394763 0.644578 O\n0.516287 0.894706 0.144568 O\n0.749983 0.761307 0.777998 O\n0.749946 0.261425 0.277883 O\n0.749923 0.527616 0.011576 O\n0.750023 0.027613 0.511569 O\n0.983769 0.394683 0.644555 O\n0.983747 0.894633 0.144604 O\n",
"nsites": 44,
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],
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"volume": 417.9206613437442,
"volume_molar": 5.719947838918905,
"formula_full": "Li24 Fe4 O16",
"formula_reduced": "Li6FeO4",
"formula_anonymous": "AB4C6",
"energy": -245.17832302,
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"band_gap": 2.2934,
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"updated_at": "2021-11-28T01:35:16.238000Z",
"spacegroup": 137
},
{
"id": "mp-782667",
"created_at": "2022-09-04T14:41:12.560515Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.467860 0.000000 0.000000\n0.000000 5.983860 0.000000\n0.000000 1.404377 10.971749\nLi Mn Si O\n8 4 4 16\ndirect\n0.321698 0.043200 0.832307 Li\n0.178302 0.043200 0.332307 Li\n0.180269 0.226281 0.572755 Li\n0.319731 0.226281 0.072755 Li\n0.680269 0.773719 0.927245 Li\n0.819731 0.773719 0.427245 Li\n0.821698 0.956800 0.667693 Li\n0.678302 0.956800 0.167693 Li\n0.179043 0.574589 0.831957 Mn\n0.679043 0.425411 0.668043 Mn\n0.320957 0.574589 0.331957 Mn\n0.820957 0.425411 0.168043 Mn\n0.817952 0.256668 0.911471 Si\n0.682048 0.256668 0.411471 Si\n0.317952 0.743332 0.588529 Si\n0.182048 0.743332 0.088529 Si\n0.695314 0.090999 0.819769 O\n0.804686 0.090999 0.319769 O\n0.116988 0.237001 0.925218 O\n0.383012 0.237001 0.425218 O\n0.824518 0.239224 0.543305 O\n0.286348 0.477924 0.663230 O\n0.675482 0.239224 0.043305 O\n0.213652 0.477924 0.163230 O\n0.786348 0.522076 0.836770 O\n0.324518 0.760776 0.956695 O\n0.713652 0.522076 0.336770 O\n0.175482 0.760776 0.456695 O\n0.616988 0.762999 0.574782 O\n0.883012 0.762999 0.074782 O\n0.195314 0.909001 0.680231 O\n0.304686 0.909001 0.180231 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9771378730141893,
"density_atomic": 0.08914054894036655,
"volume": 358.98365424479755,
"volume_molar": 6.755781551254195,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -237.43604795,
"energy_per_atom": -7.4198764984375,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.895000Z",
"spacegroup": 14
},
{
"id": "mp-1196113",
"created_at": "2022-09-04T14:41:16.382007Z",
"structure_string": "Tl8 P8 H16 O32\n1.0\n-6.627533 0.000000 0.000000\n-0.081544 -9.163148 0.000000\n0.572958 4.474479 14.473957\nTl P H O\n8 8 16 32\ndirect\n0.731483 0.930383 0.862822 Tl\n0.268517 0.069617 0.137178 Tl\n0.282462 0.557554 0.624529 Tl\n0.717538 0.442446 0.375471 Tl\n0.746333 0.442319 0.877004 Tl\n0.253667 0.557681 0.122996 Tl\n0.230928 0.058837 0.634214 Tl\n0.769072 0.941163 0.365786 Tl\n0.758345 0.822842 0.623979 P\n0.241655 0.177158 0.376021 P\n0.229099 0.707086 0.879163 P\n0.770901 0.292914 0.120837 P\n0.767531 0.324023 0.622102 P\n0.232469 0.675977 0.377898 P\n0.235527 0.200747 0.870793 P\n0.764473 0.799253 0.129207 P\n0.977513 0.737086 0.509353 H\n0.022487 0.262914 0.490647 H\n0.521457 0.773738 0.507456 H\n0.478543 0.226262 0.492544 H\n0.988980 0.764246 0.014522 H\n0.011020 0.235754 0.985478 H\n0.524191 0.748737 0.010361 H\n0.475809 0.251263 0.989639 H\n0.258694 0.451020 0.816449 H\n0.741306 0.548980 0.183551 H\n0.742795 0.124493 0.680190 H\n0.257205 0.875507 0.319810 H\n0.231640 0.897850 0.814044 H\n0.768360 0.102150 0.185956 H\n0.753608 0.579038 0.685462 H\n0.246392 0.420962 0.314538 H\n0.935346 0.718430 0.570961 O\n0.064654 0.281570 0.429039 O\n0.840441 0.977049 0.685168 O\n0.159559 0.022951 0.314832 O\n0.613428 0.861401 0.548064 O\n0.386572 0.138599 0.451936 O\n0.651814 0.728380 0.676539 O\n0.348186 0.271620 0.323461 O\n0.039132 0.668082 0.922336 O\n0.960868 0.331918 0.077664 O\n0.163283 0.793018 0.805516 O\n0.836717 0.206982 0.194484 O\n0.386244 0.802596 0.947940 O\n0.613756 0.197404 0.052060 O\n0.329690 0.553566 0.818059 O\n0.670310 0.446434 0.181941 O\n0.961736 0.248183 0.579942 O\n0.038264 0.751817 0.420058 O\n0.818937 0.483816 0.697235 O\n0.181063 0.516184 0.302765 O\n0.609712 0.350378 0.552140 O\n0.390288 0.649622 0.447860 O\n0.673545 0.227683 0.682379 O\n0.326455 0.772317 0.317621 O\n0.043936 0.162056 0.920317 O\n0.956064 0.837944 0.079683 O\n0.172590 0.298917 0.808854 O\n0.827410 0.701083 0.191146 O\n0.383075 0.302938 0.950152 O\n0.616925 0.697062 0.049848 O\n0.332653 0.048521 0.819759 O\n0.667347 0.951479 0.180241 O\n",
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"elements": [
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],
"chemical_system": "H-O-P-Tl",
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"density_atomic": 0.07281084912610974,
"volume": 878.9898863718895,
"volume_molar": 8.270938784918632,
"formula_full": "Tl8 P8 H16 O32",
"formula_reduced": "TlP(HO2)2",
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"energy": -398.00512049,
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"updated_at": "2021-11-28T01:35:15.209000Z",
"spacegroup": 2
},
{
"id": "mp-24355",
"created_at": "2022-09-04T14:41:15.908845Z",
"structure_string": "K16 Be16 H96 N48\n1.0\n11.297114 0.000000 0.000000\n0.000000 13.093196 0.000000\n0.000000 0.000000 13.287033\nK Be H N\n16 16 96 48\ndirect\n0.162533 0.461321 0.700896 K\n0.662533 0.538679 0.799104 K\n0.337467 0.961321 0.299104 K\n0.837467 0.038679 0.200896 K\n0.837467 0.538679 0.299104 K\n0.337467 0.461321 0.200896 K\n0.662533 0.038679 0.700896 K\n0.162533 0.961321 0.799104 K\n0.944149 0.341782 0.479943 K\n0.444149 0.658218 0.020057 K\n0.555851 0.841782 0.520057 K\n0.055851 0.158218 0.979943 K\n0.055851 0.658218 0.520057 K\n0.555851 0.341782 0.979943 K\n0.444149 0.158218 0.479943 K\n0.944149 0.841782 0.020057 K\n0.205067 0.449766 0.443438 Be\n0.794933 0.050234 0.943438 Be\n0.294933 0.949766 0.556562 Be\n0.294933 0.449766 0.943438 Be\n0.794933 0.550234 0.556562 Be\n0.205067 0.949766 0.056562 Be\n0.705067 0.050234 0.443438 Be\n0.969815 0.758860 0.253610 Be\n0.469815 0.241140 0.246390 Be\n0.530185 0.258860 0.746390 Be\n0.030185 0.741140 0.753610 Be\n0.030185 0.241140 0.746390 Be\n0.530185 0.758860 0.753610 Be\n0.469815 0.741140 0.253610 Be\n0.969815 0.258860 0.246390 Be\n0.705067 0.550234 0.056562 Be\n0.155265 0.277291 0.178592 H\n0.655265 0.722709 0.321408 H\n0.344735 0.777291 0.821408 H\n0.844735 0.222709 0.678592 H\n0.844735 0.722709 0.821408 H\n0.344735 0.277291 0.678592 H\n0.655265 0.222709 0.178592 H\n0.155265 0.777291 0.321408 H\n0.059008 0.352650 0.121733 H\n0.559008 0.647350 0.378267 H\n0.440992 0.852650 0.878267 H\n0.940992 0.147350 0.621733 H\n0.940992 0.647350 0.878267 H\n0.440992 0.352650 0.621733 H\n0.559008 0.147350 0.121733 H\n0.059008 0.852650 0.378267 H\n0.808204 0.351869 0.190251 H\n0.308204 0.648131 0.309749 H\n0.691796 0.851869 0.809749 H\n0.191796 0.148131 0.690251 H\n0.191796 0.648131 0.809749 H\n0.691796 0.351869 0.690251 H\n0.308204 0.148131 0.190251 H\n0.808204 0.851869 0.309749 H\n0.777018 0.290336 0.294832 H\n0.277018 0.709664 0.205168 H\n0.722982 0.790336 0.705168 H\n0.222982 0.209664 0.794832 H\n0.222982 0.709664 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N\n0.344733 0.181344 0.252336 N\n0.655267 0.318656 0.752336 N\n0.155267 0.681344 0.747664 N\n0.155267 0.181344 0.752336 N\n0.655267 0.818656 0.747664 N\n0.344733 0.681344 0.247664 N\n0.844733 0.318656 0.252336 N\n0.067757 0.786363 0.338552 N\n0.567757 0.213637 0.161448 N\n0.432243 0.286363 0.661448 N\n0.932243 0.713637 0.838552 N\n0.932243 0.213637 0.661448 N\n0.432243 0.786363 0.838552 N\n0.567757 0.713637 0.338552 N\n0.067757 0.286363 0.161448 N\n0.778988 0.967583 0.509539 N\n",
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"volume": 1965.3558421673213,
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"formula_full": "K16 Be16 H96 N48",
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},
{
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"formula_full": "Mo3 W1 Se6 S2",
"formula_reduced": "Mo3W(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy": -86.96276155999999,
"energy_per_atom": -7.2468967966666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.12476156,
"band_gap": 0.8275000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.648000Z",
"spacegroup": 156
}
]
}