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{
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"results": [
{
"id": "mp-1073655",
"created_at": "2022-09-04T14:48:09.591841Z",
"structure_string": "Mg8 Si16\n1.0\n5.998887 0.000000 0.000000\n-0.010645 7.044590 0.000000\n-1.513215 -0.847609 9.972812\nMg Si\n8 16\ndirect\n0.657016 0.915991 0.105551 Mg\n0.493998 0.151785 0.601488 Mg\n0.741614 0.419581 0.394784 Mg\n0.100430 0.363638 0.918450 Mg\n0.249337 0.490882 0.384701 Mg\n0.600827 0.445145 0.910824 Mg\n0.150686 0.999620 0.085422 Mg\n0.012047 0.217165 0.625719 Mg\n0.877340 0.290406 0.147508 Si\n0.719785 0.523592 0.665377 Si\n0.938654 0.785781 0.357204 Si\n0.284088 0.737033 0.876710 Si\n0.034837 0.118779 0.351960 Si\n0.378596 0.067830 0.856275 Si\n0.976340 0.623027 0.137361 Si\n0.802503 0.852408 0.629961 Si\n0.554769 0.799348 0.402762 Si\n0.886331 0.734632 0.885562 Si\n0.475314 0.291775 0.138245 Si\n0.314505 0.530786 0.668546 Si\n0.372901 0.625379 0.127854 Si\n0.189161 0.841735 0.584390 Si\n0.430437 0.110744 0.329078 Si\n0.778114 0.062782 0.845018 Si\n",
"nsites": 24,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.536655154410846,
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"volume": 421.4480370067923,
"volume_molar": 10.575080841169134,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.17115065,
"energy_per_atom": -3.965464610416667,
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"band_gap": 0.0,
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"total_magnetization": 0.0004656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.362000Z",
"spacegroup": 1
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
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"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
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"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-756489",
"created_at": "2022-09-04T14:48:09.596487Z",
"structure_string": "Li12 Fe2 S8\n1.0\n4.038562 -6.994995 0.000000\n4.038562 6.994995 0.000000\n0.000000 0.000000 6.286475\nLi Fe S\n12 2 8\ndirect\n0.152363 0.847637 0.526273 Li\n0.079405 0.539702 0.886692 Li\n0.460298 0.920595 0.886692 Li\n0.152363 0.304725 0.526273 Li\n0.460298 0.539702 0.886692 Li\n0.304725 0.152363 0.026273 Li\n0.695275 0.847637 0.526273 Li\n0.539702 0.460298 0.386692 Li\n0.847637 0.695275 0.026273 Li\n0.539702 0.079405 0.386692 Li\n0.920595 0.460298 0.386692 Li\n0.847637 0.152363 0.026273 Li\n0.333333 0.666667 0.253015 Fe\n0.666667 0.333333 0.753015 Fe\n0.178360 0.821640 0.133343 S\n0.333333 0.666667 0.619348 S\n0.178360 0.356720 0.133343 S\n0.643280 0.821640 0.133343 S\n0.356720 0.178360 0.633343 S\n0.821640 0.643280 0.633343 S\n0.666667 0.333333 0.119348 S\n0.821640 0.178360 0.633343 S\n",
"nsites": 22,
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"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.11085025110299,
"density_atomic": 0.06194001831131707,
"volume": 355.18232961162005,
"volume_molar": 9.722536292663145,
"formula_full": "Li12 Fe2 S8",
"formula_reduced": "Li6FeS4",
"formula_anonymous": "AB4C6",
"energy": -98.06824037,
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"updated_at": "2021-11-28T01:38:28.441000Z",
"spacegroup": 186
},
{
"id": "mp-774835",
"created_at": "2022-09-04T14:48:09.596236Z",
"structure_string": "Li8 Fe7 P8 O32\n1.0\n-0.014126 6.103944 4.788994\n0.014126 6.103944 -4.788994\n-10.264971 0.000000 -4.757916\nLi Fe P O\n8 7 8 32\ndirect\n0.258707 0.250910 0.518981 Li\n0.499090 0.491293 0.518981 Li\n0.748419 0.756148 0.496709 Li\n0.993852 0.001581 0.496709 Li\n0.745236 0.767773 0.995491 Li\n0.982227 0.004764 0.995491 Li\n0.498765 0.487099 0.993542 Li\n0.262901 0.251235 0.993542 Li\n0.008830 0.741170 0.782231 Fe\n0.975598 0.270031 0.719090 Fe\n0.479969 0.774402 0.719090 Fe\n0.027502 0.722498 0.279687 Fe\n0.525428 0.224572 0.281693 Fe\n0.498886 0.752384 0.223001 Fe\n0.997616 0.251114 0.223001 Fe\n0.276551 0.965101 0.901495 P\n0.784899 0.473449 0.901495 P\n0.637926 0.112074 0.598472 P\n0.131775 0.618225 0.589761 P\n0.367200 0.882731 0.406045 P\n0.867269 0.382800 0.406045 P\n0.217558 0.532442 0.094846 P\n0.717119 0.032881 0.098672 P\n0.210396 0.539604 0.954077 O\n0.711436 0.038564 0.961946 O\n0.935373 0.314017 0.889581 O\n0.435983 0.814627 0.889581 O\n0.251206 0.172794 0.824747 O\n0.071942 0.959776 0.833999 O\n0.577206 0.498794 0.824747 O\n0.790224 0.678058 0.833999 O\n0.210419 0.746592 0.665885 O\n0.003408 0.539581 0.665885 O\n0.504933 0.030100 0.663147 O\n0.719900 0.245067 0.663147 O\n0.282336 0.467664 0.578576 O\n0.800053 0.949947 0.599772 O\n0.496159 0.749566 0.549198 O\n0.000434 0.253841 0.549198 O\n0.503613 0.246387 0.459524 O\n0.987454 0.762546 0.456460 O\n0.706498 0.544527 0.404400 O\n0.205473 0.043502 0.404400 O\n0.997864 0.452040 0.334366 O\n0.505972 0.948496 0.341088 O\n0.297960 0.752136 0.334366 O\n0.801504 0.244028 0.341088 O\n0.718123 0.829311 0.173697 O\n0.216666 0.329435 0.163514 O\n0.420565 0.533334 0.163514 O\n0.920689 0.031877 0.173697 O\n0.058708 0.691292 0.098180 O\n0.556314 0.193686 0.101062 O\n0.800570 0.452724 0.043388 O\n0.297276 0.949430 0.043388 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
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"P",
"O"
],
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"density": 3.333016813178594,
"density_atomic": 0.09152226701125232,
"volume": 600.9466526133793,
"volume_molar": 6.579973329615623,
"formula_full": "Li8 Fe7 P8 O32",
"formula_reduced": "Li8Fe7(PO4)8",
"formula_anonymous": "A7B8C8D32",
"energy": -411.60533878,
"energy_per_atom": -7.483733432363636,
"energy_above_hull": null,
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"band_gap": 0.0243999999999999,
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"total_magnetization": 29.9999999,
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"updated_at": "2021-11-28T01:38:27.311000Z",
"spacegroup": 8
},
{
"id": "mp-865583",
"created_at": "2022-09-04T14:48:09.597510Z",
"structure_string": "Y4 Mg2\n1.0\n1.851400 -8.634808 0.000000\n1.851400 8.634808 0.000000\n0.000000 0.000000 5.495571\nY Mg\n4 2\ndirect\n0.591617 0.408383 0.750000 Y\n0.273939 0.726061 0.750000 Y\n0.408383 0.591617 0.250000 Y\n0.726061 0.273939 0.250000 Y\n0.933816 0.066184 0.750000 Mg\n0.066184 0.933816 0.250000 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.8201949712345717,
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"volume": 175.7097105720806,
"volume_molar": 17.635810166065493,
"formula_full": "Y4 Mg2",
"formula_reduced": "Y2Mg",
"formula_anonymous": "AB2",
"energy": -29.46786526,
"energy_per_atom": -4.911310876666667,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:29.057000Z",
"spacegroup": 63
},
{
"id": "mp-1235139",
"created_at": "2022-09-04T14:48:09.598623Z",
"structure_string": "Ba2 Li1 Tb1 Sn1 O6\n1.0\n4.285148 0.000000 4.285148\n-4.274488 4.568910 -0.010660\n-4.263828 0.000000 4.263828\nBa Li Tb Sn O\n2 1 1 1 6\ndirect\n0.790143 0.580287 0.709857 Ba\n0.209857 0.419713 0.290143 Ba\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.500000 Sn\n0.266495 0.000000 0.250114 O\n0.733505 0.000000 0.749886 O\n0.260123 0.520246 0.739877 O\n0.739877 0.479754 0.260123 O\n0.266495 0.000000 0.749886 O\n0.733505 0.000000 0.250114 O\n",
"nsites": 11,
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"elements": [
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"Li",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-Li-O-Sn-Tb",
"density": 6.516773318483732,
"density_atomic": 0.0658847015362726,
"volume": 166.95833393043432,
"volume_molar": 9.140423527128725,
"formula_full": "Ba2 Li1 Tb1 Sn1 O6",
"formula_reduced": "Ba2LiTbSnO6",
"formula_anonymous": "ABCD2E6",
"energy": -75.05178703,
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"band_gap": 3.3960000000000004,
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"updated_at": "2021-11-28T01:38:39.696000Z",
"spacegroup": 71
},
{
"id": "mp-10858",
"created_at": "2022-09-04T14:48:09.605346Z",
"structure_string": "Lu2 B4 C4\n1.0\n5.319229 0.000000 0.000000\n0.000000 5.319229 0.000000\n0.000000 0.000000 3.438655\nLu B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.135974 0.635974 0.500000 B\n0.635974 0.864026 0.500000 B\n0.864026 0.364026 0.500000 B\n0.364026 0.135974 0.500000 B\n0.837370 0.662630 0.500000 C\n0.337370 0.837370 0.500000 C\n0.662630 0.162630 0.500000 C\n0.162630 0.337370 0.500000 C\n",
"nsites": 10,
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"elements": [
"Lu",
"B",
"C"
],
"chemical_system": "B-C-Lu",
"density": 7.530418186707828,
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