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{
"id": "mp-752926",
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"structure_string": "Li1 Ti1 P2 O7\n1.0\n4.155194 3.302718 0.000000\n-4.155194 3.302718 0.000000\n0.000000 1.105920 4.476368\nLi Ti P O\n1 1 2 7\ndirect\n0.252795 0.747205 0.000000 Li\n0.874331 0.125669 0.000000 Ti\n0.745729 0.667503 0.589722 P\n0.332497 0.254271 0.410278 P\n0.926492 0.817227 0.292724 O\n0.653469 0.840323 0.801802 O\n0.868138 0.463421 0.743258 O\n0.472672 0.527328 0.500000 O\n0.536579 0.131862 0.256742 O\n0.159677 0.346531 0.198198 O\n0.182773 0.073508 0.707276 O\n",
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{
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"structure_string": "Na6 Al4 Fe1 Si8 O26\n1.0\n4.041609 7.588019 0.000000\n-4.041609 7.588019 0.000000\n0.000000 4.274814 9.736812\nNa Al Fe Si O\n6 4 1 8 26\ndirect\n0.155325 0.160113 0.109916 Na\n0.277264 0.263045 0.442616 Na\n0.477954 0.455019 0.833790 Na\n0.544981 0.522046 0.166210 Na\n0.736955 0.722736 0.557384 Na\n0.839887 0.844675 0.890084 Na\n0.159468 0.551523 0.652039 Al\n0.448477 0.840532 0.347961 Al\n0.748890 0.132505 0.343963 Al\n0.867495 0.251110 0.656037 Al\n0.988554 0.011446 0.000000 Fe\n0.138383 0.741551 0.342807 Si\n0.150830 0.548449 0.132119 Si\n0.258449 0.861617 0.657193 Si\n0.534417 0.162631 0.131237 Si\n0.552986 0.152950 0.651314 Si\n0.451551 0.849170 0.867881 Si\n0.837369 0.465583 0.868763 Si\n0.847050 0.447014 0.348686 Si\n0.065499 0.732179 0.016119 O\n0.061704 0.661296 0.502061 O\n0.018312 0.443642 0.209659 O\n0.262667 0.663102 0.676849 O\n0.198356 0.582651 0.255323 O\n0.048690 0.024907 0.717606 O\n0.332948 0.313366 0.635847 O\n0.359734 0.377454 0.065588 O\n0.267821 0.934501 0.983881 O\n0.338704 0.938296 0.497939 O\n0.576185 0.204770 0.252262 O\n0.433072 0.029155 0.204821 O\n0.661280 0.241270 0.677024 O\n0.336898 0.737333 0.323151 O\n0.556358 0.981688 0.790341 O\n0.417349 0.801644 0.744677 O\n0.662081 0.052857 0.517190 O\n0.710251 0.092721 0.004978 O\n0.622546 0.640266 0.934412 O\n0.686634 0.667052 0.364153 O\n0.975093 0.951310 0.282394 O\n0.795230 0.423815 0.747738 O\n0.758730 0.338720 0.322976 O\n0.970845 0.566928 0.795179 O\n0.947143 0.337919 0.482810 O\n0.907279 0.289749 0.995022 O\n",
"nsites": 45,
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"formula_full": "Na6 Al4 Fe1 Si8 O26",
"formula_reduced": "Na6Al4Fe(Si4O13)2",
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"spacegroup": 5
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{
"id": "mp-1106111",
"created_at": "2022-09-04T14:39:22.377004Z",
"structure_string": "Ni10 Ge6\n1.0\n-3.332607 0.000000 5.422839\n-5.444090 -3.360780 0.000000\n5.444090 -3.360780 0.000000\nNi Ge\n10 6\ndirect\n0.602685 0.894650 0.748547 Ni\n0.397315 0.748547 0.894650 Ni\n0.900573 0.262843 0.415329 Ni\n0.099427 0.415329 0.262843 Ni\n0.237020 0.589029 0.075129 Ni\n0.762980 0.075129 0.589029 Ni\n0.173941 0.169670 0.828937 Ni\n0.826059 0.828937 0.169670 Ni\n0.342001 0.995584 0.338310 Ni\n0.657999 0.338310 0.995584 Ni\n0.000000 0.977537 0.977537 Ge\n0.294742 0.367991 0.664018 Ge\n0.705258 0.664018 0.367991 Ge\n0.500000 0.199264 0.199264 Ge\n0.199919 0.802298 0.492864 Ge\n0.800081 0.492864 0.802298 Ge\n",
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"formula_full": "Ni10 Ge6",
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"updated_at": "2021-11-28T01:34:31.487000Z",
"spacegroup": 5
},
{
"id": "mp-1174046",
"created_at": "2022-09-04T14:39:22.729722Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n7.302645 2.513457 0.000000\n-7.302645 2.513457 0.000000\n0.000000 1.671501 4.830993\nLi Mn Co O\n6 2 2 10\ndirect\n0.896900 0.103100 0.500000 Li\n0.297235 0.702765 0.500000 Li\n0.702400 0.297600 0.500000 Li\n0.105663 0.894337 0.500000 Li\n0.498640 0.501360 0.500000 Li\n0.201274 0.798726 0.000000 Li\n0.002048 0.997952 0.000000 Mn\n0.602220 0.397780 0.000000 Mn\n0.392450 0.607550 0.000000 Co\n0.796760 0.203240 0.000000 Co\n0.668090 0.858928 0.228649 O\n0.053035 0.441139 0.232935 O\n0.471271 0.081867 0.233743 O\n0.841895 0.656258 0.220907 O\n0.255123 0.246812 0.219518 O\n0.141072 0.331910 0.771351 O\n0.558861 0.946965 0.767065 O\n0.918133 0.528729 0.766257 O\n0.343742 0.158105 0.779093 O\n0.753188 0.744877 0.780482 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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{
"id": "mp-1224939",
"created_at": "2022-09-04T14:39:22.798291Z",
"structure_string": "Ga6 Cu6 Te8 Se4\n1.0\n2.984182 18.016880 0.000000\n-2.984182 18.016880 0.000000\n0.000000 0.975749 5.878986\nGa Cu Te Se\n6 6 8 4\ndirect\n0.084878 0.838352 0.289670 Ga\n0.740618 0.511049 0.634215 Ga\n0.406055 0.180265 0.968221 Ga\n0.161648 0.915122 0.710330 Ga\n0.819735 0.593945 0.031779 Ga\n0.488951 0.259382 0.365785 Ga\n0.587970 0.335425 0.787830 Cu\n0.261739 0.990837 0.113752 Cu\n0.928982 0.657533 0.445200 Cu\n0.009163 0.738261 0.886248 Cu\n0.664575 0.412030 0.212170 Cu\n0.342467 0.071018 0.554800 Cu\n0.052003 0.281355 0.333355 Te\n0.718645 0.947997 0.666645 Te\n0.792865 0.042673 0.068203 Te\n0.457088 0.707233 0.406240 Te\n0.124920 0.375009 0.736903 Te\n0.292767 0.542912 0.593760 Te\n0.957327 0.207135 0.931797 Te\n0.624991 0.875080 0.263097 Te\n0.871317 0.128683 0.500000 Se\n0.533315 0.799238 0.833783 Se\n0.200762 0.466685 0.166217 Se\n0.377216 0.622784 0.000000 Se\n",
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"formula_full": "Ga6 Cu6 Te8 Se4",
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{
"id": "mp-1079124",
"created_at": "2022-09-04T14:39:22.827767Z",
"structure_string": "Be2 B1 O5\n1.0\n2.216531 3.903926 0.000000\n-2.216531 3.903926 0.000000\n0.000000 0.403758 4.867986\nBe B O\n2 1 5\ndirect\n0.328838 0.325352 0.100459 Be\n0.674648 0.671162 0.899541 Be\n0.002736 0.997264 0.000000 B\n0.299619 0.316238 0.440864 O\n0.683762 0.700381 0.559136 O\n0.001419 0.304302 0.003661 O\n0.695698 0.998581 0.996339 O\n0.313280 0.686720 0.000000 O\n",
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"formula_full": "Be2 B1 O5",
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{
"id": "mp-1180222",
"created_at": "2022-09-04T14:39:23.475447Z",
"structure_string": "Na5 Li1 N2\n1.0\n4.846743 -1.258475 0.159352\n-0.650289 4.965058 0.159352\n0.102160 0.090235 6.679680\nNa Li N\n5 1 2\ndirect\n0.247669 0.752331 0.000000 Na\n0.572721 0.397479 0.765043 Na\n0.913346 0.086654 0.500000 Na\n0.265308 0.734692 0.500000 Na\n0.602521 0.427279 0.234957 Na\n0.886665 0.113335 0.000000 Li\n0.071629 0.380859 0.769589 N\n0.619141 0.928371 0.230411 N\n",
"nsites": 8,
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],
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"formula_full": "Na5 Li1 N2",
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{
"id": "mp-1306908",
"created_at": "2022-09-04T14:39:23.444638Z",
"structure_string": "Li16 Si8 Ni4 O28\n1.0\n-0.000269 4.512854 -0.000104\n-15.538845 2.258397 6.834522\n3.715697 -2.256297 6.636724\nLi Si Ni O\n16 8 4 28\ndirect\n0.453085 0.283999 0.151224 Li\n0.692487 0.533978 0.899459 Li\n0.945765 0.786796 0.653116 Li\n0.206549 0.036564 0.403977 Li\n0.089124 0.213386 0.346055 Li\n0.329678 0.463301 0.096922 Li\n0.577058 0.716128 0.850491 Li\n0.835720 0.965943 0.598673 Li\n0.905414 0.179527 0.963989 Li\n0.145612 0.431914 0.716142 Li\n0.393013 0.681529 0.468778 Li\n0.652330 0.929012 0.215812 Li\n0.615652 0.320908 0.534104 Li\n0.855824 0.568442 0.281254 Li\n0.111356 0.818178 0.034005 Li\n0.370894 0.070502 0.786049 Li\n0.959707 0.389660 0.322153 Si\n0.196201 0.639840 0.070573 Si\n0.450830 0.891138 0.819543 Si\n0.714382 0.140807 0.571060 Si\n0.534241 0.109124 0.179019 Si\n0.772534 0.358946 0.930475 Si\n0.015309 0.610224 0.679293 Si\n0.277265 0.860261 0.427851 Si\n0.490723 0.503109 0.490385 Ni\n0.753694 0.746712 0.259615 Ni\n0.009680 0.996917 0.009232 Ni\n0.247239 0.253096 0.740668 Ni\n0.816539 0.124986 0.375049 O\n0.057832 0.373960 0.125618 O\n0.297479 0.625036 0.874938 O\n0.556202 0.876016 0.624440 O\n0.612693 0.279550 0.943648 O\n0.853456 0.531077 0.692331 O\n0.116401 0.781912 0.446163 O\n0.375678 0.030393 0.197011 O\n0.459174 0.219595 0.553110 O\n0.702276 0.468037 0.303916 O\n0.942208 0.718990 0.057539 O\n0.198357 0.970542 0.806216 O\n0.272819 0.407985 0.483296 O\n0.510264 0.655349 0.232311 O\n0.765935 0.905725 0.980640 O\n0.028545 0.158070 0.731883 O\n0.704748 0.091908 0.018197 O\n0.941246 0.344363 0.769444 O\n0.183421 0.594590 0.517646 O\n0.447661 0.841846 0.266781 O\n0.819442 0.311116 0.348118 O\n0.055102 0.560869 0.094516 O\n0.305194 0.812858 0.843071 O\n0.568707 0.062902 0.595565 O\n0.286054 0.187071 0.154431 O\n0.525250 0.437291 0.907058 O\n0.771466 0.689204 0.655347 O\n0.032484 0.938815 0.401799 O\n",
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"formula_full": "Li16 Si8 Ni4 O28",
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{
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"structure_string": "U1 Nb6 O16\n1.0\n1.913571 11.377184 0.000000\n-1.913571 11.377184 0.000000\n0.000000 0.806821 7.393723\nU Nb O\n1 6 16\ndirect\n0.993210 0.006790 0.000000 U\n0.902984 0.951945 0.530793 Nb\n0.321704 0.413333 0.890836 Nb\n0.874639 0.682151 0.324226 Nb\n0.317849 0.125361 0.675774 Nb\n0.586667 0.678296 0.109164 Nb\n0.048055 0.097016 0.469207 Nb\n0.970532 0.001560 0.325275 O\n0.396737 0.445552 0.613528 O\n0.441767 0.446309 0.019761 O\n0.862566 0.922854 0.826886 O\n0.862712 0.855732 0.419857 O\n0.333129 0.256526 0.786332 O\n0.109227 0.538614 0.108312 O\n0.349310 0.182662 0.404672 O\n0.817338 0.650690 0.595328 O\n0.461386 0.890773 0.891688 O\n0.743474 0.666871 0.213668 O\n0.144268 0.137288 0.580143 O\n0.077146 0.137434 0.173114 O\n0.553691 0.558233 0.980239 O\n0.554448 0.603263 0.386472 O\n0.998440 0.029468 0.674725 O\n",
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{
"id": "mp-772522",
"created_at": "2022-09-04T14:39:24.228758Z",
"structure_string": "Li5 V5 Fe2 O12\n1.0\n4.508418 2.621883 0.000000\n-4.508418 2.621883 0.000000\n0.000000 1.683644 9.767366\nLi V Fe O\n5 5 2 12\ndirect\n0.833913 0.663440 0.262591 Li\n0.682496 0.845054 0.735825 Li\n0.336560 0.166087 0.737409 Li\n0.154946 0.317504 0.264175 Li\n0.083449 0.916551 0.500000 Li\n0.000447 0.510691 0.742569 V\n0.489309 0.999553 0.257431 V\n0.576930 0.423070 0.000000 V\n0.421321 0.578679 0.500000 V\n0.919498 0.080502 0.000000 V\n0.751864 0.248136 0.500000 Fe\n0.249133 0.750867 0.000000 Fe\n0.057725 0.235519 0.623325 O\n0.764481 0.942275 0.376675 O\n0.856291 0.361050 0.117801 O\n0.638950 0.143709 0.882199 O\n0.712730 0.538712 0.625863 O\n0.461288 0.287270 0.374137 O\n0.563420 0.730732 0.119421 O\n0.269268 0.436580 0.880579 O\n0.362885 0.845198 0.629726 O\n0.154802 0.637115 0.370274 O\n0.221930 0.063633 0.119983 O\n0.936367 0.778070 0.880017 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.265094320155293,
"density_atomic": 0.10393607243703816,
"volume": 230.91116911829232,
"volume_molar": 5.794081514527172,
"formula_full": "Li5 V5 Fe2 O12",
"formula_reduced": "Li5V5(FeO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -185.89318587,
"energy_per_atom": -7.74554941125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -164.63718587,
"band_gap": 1.355,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.537000Z",
"spacegroup": 5
},
{
"id": "mp-753961",
"created_at": "2022-09-04T14:39:24.603208Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n4.517008 2.589671 0.000000\n-4.517008 2.589671 0.000000\n0.000000 1.604162 9.653054\nLi Mn O F\n8 4 8 4\ndirect\n0.836293 0.659503 0.745438 Li\n0.000706 0.493944 0.249938 Li\n0.909048 0.090952 0.500000 Li\n0.340497 0.163707 0.254562 Li\n0.506056 0.999294 0.750062 Li\n0.670527 0.857118 0.255496 Li\n0.251239 0.748761 0.500000 Li\n0.142882 0.329473 0.744504 Li\n0.748872 0.251128 0.000000 Mn\n0.604532 0.395468 0.500000 Mn\n0.412504 0.587496 0.000000 Mn\n0.077199 0.922801 0.000000 Mn\n0.716108 0.584783 0.110117 O\n0.854830 0.368842 0.618972 O\n0.760410 0.919307 0.880137 O\n0.415217 0.283892 0.889883 O\n0.631158 0.145170 0.381028 O\n0.369451 0.851316 0.117616 O\n0.148684 0.630549 0.882384 O\n0.080693 0.239590 0.119863 O\n0.972119 0.810693 0.372178 F\n0.538659 0.676981 0.615574 F\n0.189307 0.027881 0.627822 F\n0.323019 0.461341 0.384426 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5240190331391514,
"density_atomic": 0.1062725391442448,
"volume": 225.834445975028,
"volume_molar": 5.6666950921593084,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -156.89296198,
"energy_per_atom": -6.537206749166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -142.87696198,
"band_gap": 0.2511000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9917831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.156000Z",
"spacegroup": 5
},
{
"id": "mp-715572",
"created_at": "2022-09-04T14:39:24.854271Z",
"structure_string": "Fe16 O24\n1.0\n-3.877005 6.738987 -2.717384\n3.845197 6.736810 2.757270\n7.743987 -0.026597 -2.768267\nFe O\n16 24\ndirect\n0.786070 0.968219 0.249597 Fe\n0.462866 0.751243 0.213078 Fe\n0.212963 0.037702 0.750711 Fe\n0.247812 0.784010 0.465117 Fe\n0.291592 0.460191 0.251467 Fe\n0.751887 0.216628 0.539392 Fe\n0.243335 0.288806 0.961015 Fe\n0.747662 0.717625 0.033882 Fe\n0.712504 0.537876 0.749767 Fe\n0.040149 0.249047 0.288938 Fe\n0.961328 0.749139 0.712990 Fe\n0.535806 0.252130 0.785641 Fe\n0.999183 0.501284 0.495860 Fe\n0.000091 0.996605 0.000820 Fe\n0.501697 0.499565 0.001037 Fe\n0.500053 0.998447 0.498233 Fe\n0.992539 0.046123 0.231404 O\n0.224486 0.727548 0.229768 O\n0.730953 0.775220 0.773762 O\n0.724298 0.001499 0.452217 O\n0.225637 0.042742 0.004683 O\n0.952545 0.275457 0.494503 O\n0.549583 0.457408 0.272909 O\n0.454774 0.773320 0.952206 O\n0.766956 0.959737 0.992139 O\n0.050567 0.499563 0.274707 O\n0.223886 0.544915 0.960233 O\n0.494896 0.235823 0.539434 O\n0.274923 0.995468 0.547272 O\n0.507140 0.763478 0.459274 O\n0.773702 0.274438 0.767323 O\n0.451433 0.543447 0.724120 O\n0.545846 0.230037 0.046046 O\n0.957885 0.492353 0.732873 O\n0.776056 0.458427 0.042057 O\n0.277293 0.262062 0.732619 O\n0.048368 0.723635 0.508514 O\n0.727391 0.732186 0.270630 O\n0.004288 0.954221 0.768091 O\n0.269555 0.222373 0.225675 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.93694656501417,
"density_atomic": 0.09309074543199879,
"volume": 429.6882554154572,
"volume_molar": 6.469107892576789,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -319.46795557,
"energy_per_atom": -7.98669888925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -266.88395557,
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"total_magnetization": 79.9999019,
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"updated_at": "2021-11-28T01:34:27.130000Z",
"spacegroup": 5
}
]
}