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{
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"results": [
{
"id": "mp-1331592",
"created_at": "2022-09-04T14:41:56.002567Z",
"structure_string": "Ca6 Cr12 O24\n1.0\n3.100147 5.487647 0.000000\n-3.100147 5.487647 0.000000\n0.000000 0.652392 15.247370\nCa Cr O\n6 12 24\ndirect\n0.834853 0.834853 0.957726 Ca\n0.166400 0.166400 0.669376 Ca\n0.334079 0.334079 0.834457 Ca\n0.834587 0.834587 0.330745 Ca\n0.000596 0.000596 0.500086 Ca\n0.663589 0.663589 0.166252 Ca\n0.823881 0.336705 0.834890 Cr\n0.505989 0.505989 0.622275 Cr\n0.499349 0.499349 0.997015 Cr\n0.336705 0.823880 0.834890 Cr\n0.502480 0.998261 0.499719 Cr\n0.171556 0.171556 0.290620 Cr\n0.998261 0.502480 0.499719 Cr\n0.171592 0.663080 0.165727 Cr\n0.827137 0.827137 0.709679 Cr\n0.663080 0.171592 0.165727 Cr\n0.494613 0.494613 0.376648 Cr\n0.147253 0.147253 0.039807 Cr\n0.658791 0.219617 0.917743 O\n0.517534 0.517534 0.752756 O\n0.219617 0.658791 0.917743 O\n0.641710 0.641710 0.909193 O\n0.353351 0.835792 0.579068 O\n0.997256 0.997256 0.767468 O\n0.185890 0.185890 0.422049 O\n0.502593 0.980564 0.758726 O\n0.835792 0.353351 0.579068 O\n0.148330 0.148330 0.913136 O\n0.331322 0.331322 0.569934 O\n0.980564 0.502593 0.758726 O\n0.023442 0.496844 0.243153 O\n0.669558 0.669558 0.429235 O\n0.165357 0.648915 0.420638 O\n0.496844 0.023442 0.243153 O\n0.850739 0.850739 0.102586 O\n0.815124 0.815124 0.578092 O\n0.004345 0.004345 0.234957 O\n0.648915 0.165357 0.420638 O\n0.351700 0.351700 0.086724 O\n0.808664 0.323343 0.077576 O\n0.482248 0.482248 0.245611 O\n0.323343 0.808664 0.077576 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.995874445623242,
"density_atomic": 0.08095727866302344,
"volume": 518.7921419001841,
"volume_molar": 7.4386650088209585,
"formula_full": "Ca6 Cr12 O24",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy": -349.95916085,
"energy_per_atom": -8.332360972619048,
"energy_above_hull": null,
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"band_gap": 1.0166,
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"updated_at": "2021-11-28T01:35:29.943000Z",
"spacegroup": 8
},
{
"id": "mp-1201764",
"created_at": "2022-09-04T14:41:18.177362Z",
"structure_string": "Te4 Pb20 O32\n1.0\n12.271394 0.000000 0.000000\n0.000000 7.599024 0.000000\n0.000000 7.448368 10.850696\nTe Pb O\n4 20 32\ndirect\n0.613734 0.072071 0.781523 Te\n0.886266 0.072071 0.281523 Te\n0.386266 0.927929 0.218477 Te\n0.113734 0.927929 0.718477 Te\n0.607456 0.785110 0.099991 Pb\n0.892544 0.785110 0.599991 Pb\n0.392544 0.214890 0.900009 Pb\n0.107456 0.214890 0.400009 Pb\n0.620469 0.175648 0.455299 Pb\n0.879531 0.175648 0.955299 Pb\n0.379531 0.824352 0.544701 Pb\n0.120469 0.824352 0.044701 Pb\n0.620135 0.273718 0.122767 Pb\n0.879865 0.273718 0.622767 Pb\n0.379865 0.726282 0.877233 Pb\n0.120135 0.726282 0.377233 Pb\n0.654703 0.714750 0.420098 Pb\n0.845297 0.714750 0.920098 Pb\n0.345297 0.285250 0.579902 Pb\n0.154703 0.285250 0.079902 Pb\n0.371809 0.411802 0.257600 Pb\n0.128191 0.411802 0.757600 Pb\n0.628191 0.588198 0.742400 Pb\n0.871809 0.588198 0.242400 Pb\n0.768829 0.062558 0.825277 O\n0.731171 0.062558 0.325277 O\n0.231171 0.937442 0.174723 O\n0.268829 0.937442 0.674723 O\n0.576232 0.153690 0.898597 O\n0.923768 0.153690 0.398597 O\n0.423768 0.846310 0.101403 O\n0.076232 0.846310 0.601403 O\n0.454532 0.065462 0.753078 O\n0.045468 0.065462 0.253078 O\n0.545468 0.934538 0.246922 O\n0.954532 0.934538 0.746922 O\n0.575433 0.825977 0.529678 O\n0.924567 0.825977 0.029678 O\n0.424567 0.174023 0.470322 O\n0.075433 0.174023 0.970322 O\n0.550341 0.419449 0.216948 O\n0.949659 0.419449 0.716948 O\n0.449659 0.580551 0.783052 O\n0.050341 0.580551 0.283052 O\n0.592461 0.770399 0.924659 O\n0.907539 0.770399 0.424659 O\n0.407539 0.229601 0.075341 O\n0.092461 0.229601 0.575341 O\n0.653284 0.977089 0.678403 O\n0.846716 0.977089 0.178403 O\n0.346716 0.022911 0.321597 O\n0.153284 0.022911 0.821597 O\n0.619451 0.371723 0.650705 O\n0.880549 0.371723 0.150705 O\n0.380549 0.628277 0.349295 O\n0.119451 0.628277 0.849295 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te",
"density": 8.47864005571746,
"density_atomic": 0.05534504110976088,
"volume": 1011.8341025158911,
"volume_molar": 10.881084626998156,
"formula_full": "Te4 Pb20 O32",
"formula_reduced": "TePb5O8",
"formula_anonymous": "AB5C8",
"energy": -331.49531077,
"energy_per_atom": -5.919559120892857,
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"energy_uncorrected": -309.51131077,
"band_gap": 2.2914000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.713000Z",
"spacegroup": 14
},
{
"id": "mp-1573704",
"created_at": "2022-09-04T14:47:41.822155Z",
"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.987196 -0.004920 3.912172\n-3.986481 7.775931 3.902122\n-3.972207 -7.771651 3.907052\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.000889 0.374801 0.125273 Sr\n0.500495 0.874501 0.125197 Sr\n0.000983 0.623481 0.869891 Sr\n0.500872 0.123448 0.869851 Sr\n0.500636 0.624706 0.377371 Sr\n0.000682 0.124709 0.377374 Sr\n0.499086 0.373609 0.620602 La\n0.999811 0.873338 0.620571 La\n0.499231 0.499270 0.996351 Ti\n0.999157 0.999180 0.996302 Ti\n0.500968 0.248085 0.247297 Ti\n0.000968 0.748055 0.247353 Ti\n0.502810 0.998009 0.500292 Mn\n0.000693 0.250326 0.749281 Mn\n0.002831 0.498111 0.500229 Mn\n0.500357 0.750201 0.749333 Mn\n0.252410 0.621223 0.623409 O\n0.752594 0.121149 0.623368 O\n0.005650 0.372535 0.623209 O\n0.504673 0.872512 0.623268 O\n0.763172 0.618939 0.621969 O\n0.263353 0.119041 0.621951 O\n0.246650 0.127556 0.127815 O\n0.746531 0.627564 0.127875 O\n0.496824 0.377991 0.128020 O\n0.996753 0.877894 0.127876 O\n0.744028 0.128045 0.126269 O\n0.243872 0.627975 0.126347 O\n0.745375 0.878616 0.872821 O\n0.245399 0.378641 0.872892 O\n0.753064 0.374006 0.381590 O\n0.253033 0.874027 0.381573 O\n0.004768 0.624158 0.380507 O\n0.504795 0.124144 0.380489 O\n0.493377 0.629573 0.873956 O\n0.993664 0.129419 0.873754 O\n0.262069 0.373048 0.383486 O\n0.761872 0.872900 0.383581 O\n0.227737 0.882547 0.870748 O\n0.727869 0.382666 0.870661 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.484001199711938,
"density_atomic": 0.08262880748516752,
"volume": 484.0926695835505,
"volume_molar": 7.288185492790778,
"formula_full": "Sr6 La2 Ti4 Mn4 O24",
"formula_reduced": "Sr3LaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -332.68786935,
"energy_per_atom": -8.31719673375,
"energy_above_hull": null,
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"energy_uncorrected": -309.52786935,
"band_gap": 1.4462000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.667000Z",
"spacegroup": 8
},
{
"id": "mp-677734",
"created_at": "2022-09-04T14:40:04.796005Z",
"structure_string": "K8 P2 H10 Se6 O32\n1.0\n7.784635 0.000000 0.000000\n2.545940 7.423082 0.000000\n1.056050 0.203553 15.143761\nK P H Se O\n8 2 10 6 32\ndirect\n0.739694 0.220611 0.014343 K\n0.806074 0.668528 0.168212 K\n0.188776 0.337065 0.329778 K\n0.258604 0.779743 0.482388 K\n0.741396 0.220257 0.517612 K\n0.811224 0.662935 0.670222 K\n0.193926 0.331472 0.831788 K\n0.260306 0.779389 0.985657 K\n0.275929 0.808878 0.231383 P\n0.724071 0.191122 0.768617 P\n0.426009 0.022972 0.130141 H\n0.992489 0.918163 0.182846 H\n0.469686 0.530967 0.252236 H\n0.065656 0.035166 0.313029 H\n0.570887 0.971661 0.371617 H\n0.429113 0.028339 0.628383 H\n0.934344 0.964834 0.686971 H\n0.530314 0.469033 0.747764 H\n0.007511 0.081837 0.817154 H\n0.573991 0.977028 0.869859 H\n0.218504 0.275086 0.064987 Se\n0.724054 0.199354 0.266234 Se\n0.782071 0.722603 0.436077 Se\n0.217929 0.277397 0.563923 Se\n0.275946 0.800646 0.733766 Se\n0.781496 0.724914 0.935013 Se\n0.134717 0.151182 0.004751 O\n0.272122 0.431829 0.004353 O\n0.435418 0.138331 0.097473 O\n0.091181 0.347346 0.156379 O\n0.113380 0.811348 0.174079 O\n0.428631 0.845011 0.175006 O\n0.799929 0.044275 0.186775 O\n0.648367 0.403325 0.217326 O\n0.343738 0.616933 0.276413 O\n0.198750 0.943794 0.309588 O\n0.554411 0.165000 0.330219 O\n0.894399 0.186655 0.331347 O\n0.908200 0.652671 0.343915 O\n0.563130 0.856990 0.403791 O\n0.135504 0.151642 0.504542 O\n0.270643 0.434072 0.503243 O\n0.729357 0.565928 0.496757 O\n0.864496 0.848358 0.495458 O\n0.436870 0.143010 0.596209 O\n0.091800 0.347329 0.656085 O\n0.105601 0.813345 0.668653 O\n0.445589 0.835000 0.669781 O\n0.801250 0.056206 0.690412 O\n0.656262 0.383067 0.723587 O\n0.351633 0.596675 0.782674 O\n0.200071 0.955725 0.813225 O\n0.571369 0.154989 0.824994 O\n0.886620 0.188652 0.825921 O\n0.908819 0.652654 0.843621 O\n0.564582 0.861669 0.902527 O\n0.727878 0.568171 0.995647 O\n0.865283 0.848818 0.995249 O\n",
"nsites": 58,
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"elements": [
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"P",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-P-Se",
"density": 2.6006926405476727,
"density_atomic": 0.06627835700829417,
"volume": 875.0971300139772,
"volume_molar": 9.086134647614124,
"formula_full": "K8 P2 H10 Se6 O32",
"formula_reduced": "K4PH5Se3O16",
"formula_anonymous": "AB3C4D5E16",
"energy": -331.51380996,
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"updated_at": "2021-11-28T01:34:47.183000Z",
"spacegroup": 2
},
{
"id": "mp-695396",
"created_at": "2022-09-04T14:48:12.929240Z",
"structure_string": "Na6 Sr2 Ti2 Nb6 O24\n1.0\n7.924662 0.000000 0.000000\n-0.016806 7.930420 0.000000\n-0.014145 -0.015706 7.993012\nNa Sr Ti Nb O\n6 2 2 6 24\ndirect\n0.749709 0.749789 0.251859 Na\n0.750153 0.751262 0.751265 Na\n0.249707 0.750544 0.751123 Na\n0.750293 0.249456 0.248877 Na\n0.249847 0.248738 0.248735 Na\n0.250291 0.250211 0.748141 Na\n0.249779 0.749563 0.248239 Sr\n0.750221 0.250437 0.751761 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.512223 0.004615 0.749684 O\n0.986535 0.002531 0.750152 O\n0.250034 0.960968 0.990834 O\n0.749204 0.971130 0.493870 O\n0.533988 0.749945 0.003230 O\n0.970188 0.749224 0.005243 O\n0.466073 0.750870 0.501914 O\n0.037266 0.750000 0.500886 O\n0.249222 0.535170 0.993720 O\n0.749954 0.533275 0.493325 O\n0.487756 0.504176 0.249923 O\n0.011278 0.502429 0.249369 O\n0.988722 0.497571 0.750631 O\n0.512244 0.495824 0.750077 O\n0.250046 0.466725 0.506675 O\n0.750778 0.464830 0.006280 O\n0.962734 0.250000 0.499114 O\n0.533927 0.249130 0.498086 O\n0.029812 0.250776 0.994757 O\n0.466012 0.250055 0.996770 O\n0.250796 0.028870 0.506130 O\n0.749966 0.039032 0.009166 O\n0.013465 0.997469 0.249848 O\n0.487777 0.995385 0.250316 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.46378945272396,
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"volume": 502.32801700896994,
"volume_molar": 7.562725065299227,
"formula_full": "Na6 Sr2 Ti2 Nb6 O24",
"formula_reduced": "Na3SrTiNb3O12",
"formula_anonymous": "ABC3D3E12",
"energy": -326.02633588,
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"updated_at": "2021-11-28T01:38:32.734000Z",
"spacegroup": 2
},
{
"id": "mp-1521536",
"created_at": "2022-09-04T14:48:10.800317Z",
"structure_string": "Sr8 Nd4 Nb4 O24\n1.0\n8.523144 0.000000 0.000000\n0.000000 8.523144 0.000000\n-0.000000 0.000000 8.523144\nSr Nd Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.250000 0.750000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.213159 0.296544 0.519037 O\n0.213159 0.703456 0.480963 O\n0.786841 0.296544 0.480963 O\n0.786841 0.703456 0.519037 O\n0.296544 0.519037 0.213159 O\n0.703456 0.480963 0.213159 O\n0.296544 0.480963 0.786841 O\n0.703456 0.519037 0.786841 O\n0.519037 0.213159 0.296544 O\n0.480963 0.213159 0.703456 O\n0.480963 0.786841 0.296544 O\n0.519037 0.786841 0.703456 O\n0.286841 0.203456 0.980963 O\n0.286841 0.796544 0.019037 O\n0.713159 0.203456 0.019037 O\n0.713159 0.796544 0.980963 O\n0.203456 0.980963 0.286841 O\n0.796544 0.019037 0.286841 O\n0.203456 0.019037 0.713159 O\n0.796544 0.980963 0.713159 O\n0.980963 0.286841 0.203456 O\n0.019037 0.286841 0.796544 O\n0.019037 0.713159 0.203456 O\n0.980963 0.713159 0.796544 O\n",
"nsites": 40,
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"elements": [
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"volume": 619.1551333377299,
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"formula_full": "Sr8 Nd4 Nb4 O24",
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"spacegroup": 201
},
{
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"formation_energy_per_atom": null,
"energy_uncorrected": -309.5862759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.604000Z",
"spacegroup": 62
}
]
}