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{
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"results": [
{
"id": "mp-776581",
"created_at": "2022-09-04T14:39:14.316923Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.306066 0.000000 0.000000\n-0.153472 8.280648 0.000000\n-3.011795 -4.064991 7.102010\nLi Mn B O\n4 6 6 18\ndirect\n0.406405 0.297125 0.280926 Li\n0.108906 0.974503 0.689334 Li\n0.587182 0.988573 0.694660 Li\n0.282870 0.720911 0.020579 Li\n0.156784 0.003178 0.330994 Mn\n0.688119 0.011945 0.370358 Mn\n0.996616 0.352868 0.005971 Mn\n0.501838 0.376660 0.997144 Mn\n0.303824 0.603939 0.622507 Mn\n0.844315 0.658651 0.699887 Mn\n0.005387 0.000757 0.987982 B\n0.489690 0.998961 0.987422 B\n0.108351 0.328197 0.675261 B\n0.571998 0.332201 0.658981 B\n0.915055 0.667221 0.350818 B\n0.402353 0.672060 0.334712 B\n0.183544 0.256941 0.799221 O\n0.647761 0.267564 0.786158 O\n0.997623 0.212339 0.487677 O\n0.484732 0.214962 0.467872 O\n0.082110 0.184816 0.121984 O\n0.529791 0.192710 0.082240 O\n0.153146 0.523074 0.753284 O\n0.584720 0.524378 0.731714 O\n0.437371 0.583527 0.441310 O\n0.987883 0.616435 0.489737 O\n0.811519 0.531754 0.161683 O\n0.323045 0.559558 0.139479 O\n0.399250 0.898957 0.790992 O\n0.892609 0.943861 0.796114 O\n0.443690 0.861938 0.413846 O\n0.950710 0.852557 0.404041 O\n0.039186 0.861257 0.035503 O\n0.531640 0.909240 0.089657 O\n",
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"volume": 370.8549797652024,
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"formula_full": "Li4 Mn6 B6 O18",
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"spacegroup": 1
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{
"id": "mp-773002",
"created_at": "2022-09-04T14:39:10.690028Z",
"structure_string": "Li8 Ti6 Co6 Sb4 O32\n1.0\n6.027479 0.034278 -0.047865\n0.059507 10.373133 -0.048896\n-0.077349 -0.045661 9.755927\nLi Ti Co Sb O\n8 6 6 4 32\ndirect\n0.991352 0.330541 0.897603 Li\n0.491371 0.830520 0.897590 Li\n0.488741 0.496227 0.980063 Li\n0.988735 0.996229 0.980103 Li\n0.003593 0.001290 0.495197 Li\n0.503625 0.501262 0.495213 Li\n0.498605 0.166144 0.407018 Li\n0.998612 0.666146 0.406983 Li\n0.261687 0.087291 0.718947 Ti\n0.761715 0.587371 0.718974 Ti\n0.758162 0.417620 0.215009 Ti\n0.258159 0.917607 0.214970 Ti\n0.005508 0.170395 0.214684 Ti\n0.505359 0.670356 0.214692 Ti\n0.741114 0.913561 0.209619 Co\n0.500537 0.327290 0.710623 Co\n0.000482 0.827316 0.710494 Co\n0.241207 0.413486 0.209620 Co\n0.741171 0.086699 0.710738 Co\n0.241297 0.586699 0.710670 Co\n0.009051 0.336331 0.493222 Sb\n0.509033 0.836318 0.493188 Sb\n0.510547 0.170175 0.984671 Sb\n0.010539 0.670165 0.984681 Sb\n0.782524 0.260968 0.339496 O\n0.282522 0.760924 0.339499 O\n0.975125 0.325087 0.105909 O\n0.475186 0.825050 0.105900 O\n0.010805 0.003684 0.302629 O\n0.510801 0.503705 0.302679 O\n0.013263 0.004555 0.795047 O\n0.513351 0.504510 0.795004 O\n0.256377 0.085432 0.105983 O\n0.756350 0.585428 0.105999 O\n0.260303 0.420014 0.583233 O\n0.760312 0.919939 0.583291 O\n0.477407 0.158977 0.603427 O\n0.977536 0.658945 0.603411 O\n0.721530 0.240691 0.852207 O\n0.221478 0.740649 0.852155 O\n0.763721 0.420166 0.594850 O\n0.263806 0.920158 0.594969 O\n0.012273 0.171805 0.594834 O\n0.512261 0.671792 0.594845 O\n0.985007 0.479543 0.341725 O\n0.484683 0.979558 0.341840 O\n0.211593 0.252476 0.341915 O\n0.711674 0.752640 0.341854 O\n0.269010 0.234818 0.854793 O\n0.768926 0.734815 0.854747 O\n0.486890 0.017121 0.854779 O\n0.986806 0.517110 0.854804 O\n0.507934 0.334571 0.099846 O\n0.007936 0.834572 0.099783 O\n0.756027 0.086779 0.099853 O\n0.256087 0.586787 0.099803 O\n",
"nsites": 56,
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],
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"formula_full": "Li8 Ti6 Co6 Sb4 O32",
"formula_reduced": "Li4Ti3Co3(SbO8)2",
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"energy": -414.68618693,
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"spacegroup": 8
},
{
"id": "mp-1046436",
"created_at": "2022-09-04T14:39:14.384749Z",
"structure_string": "Ba2 Al1 Tl1 V2 O7\n1.0\n3.489107 0.000000 0.000000\n0.000000 3.990651 0.000000\n0.000000 1.939920 16.189371\nBa Al Tl V O\n2 1 1 2 7\ndirect\n0.500000 0.558225 0.809673 Ba\n0.500000 0.555318 0.224285 Ba\n0.500000 0.621859 0.524840 Al\n0.000000 0.057910 0.027185 Tl\n0.000000 0.068018 0.639525 V\n0.000000 0.992266 0.366614 V\n0.000000 0.096023 0.754108 O\n0.000000 0.449875 0.547639 O\n0.500000 0.859722 0.615665 O\n0.500000 0.904157 0.434783 O\n0.500000 0.341894 0.952193 O\n0.000000 0.466690 0.357546 O\n0.000000 0.028044 0.245942 O\n",
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"elements": [
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"Al",
"Tl",
"V",
"O"
],
"chemical_system": "Al-Ba-O-Tl-V",
"density": 5.303124637224391,
"density_atomic": 0.057670715573164506,
"volume": 225.41769892741186,
"volume_molar": 10.442285482585964,
"formula_full": "Ba2 Al1 Tl1 V2 O7",
"formula_reduced": "Ba2AlTlV2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -93.79806543,
"energy_per_atom": -7.215235802307692,
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"updated_at": "2021-11-28T01:34:26.603000Z",
"spacegroup": 6
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{
"id": "mp-1201249",
"created_at": "2022-09-04T14:39:13.917763Z",
"structure_string": "Mn2 Fe4 Pb16 F48\n1.0\n5.733357 0.000000 0.000000\n0.000000 9.569576 0.000000\n0.000000 5.150002 19.790962\nMn Fe Pb F\n2 4 16 48\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.498222 0.250840 0.047055 Fe\n0.998222 0.749160 0.452945 Fe\n0.501778 0.749160 0.952945 Fe\n0.001778 0.250840 0.547055 Fe\n0.500070 0.440849 0.411541 Pb\n0.000070 0.559151 0.088459 Pb\n0.499930 0.559151 0.588459 Pb\n0.999930 0.440849 0.911541 Pb\n0.470445 0.824643 0.131374 Pb\n0.970445 0.175357 0.368626 Pb\n0.529555 0.175357 0.868626 Pb\n0.029555 0.824643 0.631374 Pb\n0.501970 0.902247 0.320663 Pb\n0.001970 0.097753 0.179337 Pb\n0.498030 0.097753 0.679337 Pb\n0.998030 0.902247 0.820663 Pb\n0.471546 0.357215 0.225705 Pb\n0.971546 0.642785 0.274295 Pb\n0.528454 0.642785 0.774295 Pb\n0.028454 0.357215 0.725705 Pb\n0.241594 0.125058 0.275406 F\n0.741594 0.874942 0.224594 F\n0.758406 0.874942 0.724594 F\n0.258406 0.125058 0.775406 F\n0.743920 0.132022 0.271461 F\n0.243920 0.867978 0.228539 F\n0.256080 0.867978 0.728539 F\n0.756080 0.132022 0.771461 F\n0.247993 0.391026 0.320972 F\n0.747993 0.608974 0.179028 F\n0.752007 0.608974 0.679028 F\n0.252007 0.391026 0.820972 F\n0.759976 0.391193 0.316324 F\n0.259976 0.608807 0.183676 F\n0.240024 0.608807 0.683676 F\n0.740024 0.391193 0.816324 F\n0.563264 0.645381 0.320611 F\n0.063264 0.354619 0.179389 F\n0.436736 0.354619 0.679389 F\n0.936736 0.645381 0.820611 F\n0.425896 0.136893 0.140227 F\n0.925896 0.863107 0.359773 F\n0.574104 0.863107 0.859773 F\n0.074104 0.136893 0.640227 F\n0.213731 0.366414 0.042471 F\n0.713731 0.633586 0.457529 F\n0.786269 0.633586 0.957529 F\n0.286269 0.366414 0.542471 F\n0.925939 0.339270 0.452864 F\n0.425939 0.660730 0.047136 F\n0.074061 0.660730 0.547136 F\n0.574061 0.339270 0.952864 F\n0.557460 0.144864 0.405448 F\n0.057460 0.855136 0.094552 F\n0.442540 0.855136 0.594552 F\n0.942540 0.144864 0.905448 F\n0.782467 0.126429 0.052711 F\n0.282467 0.873571 0.447289 F\n0.217533 0.873571 0.947289 F\n0.717533 0.126429 0.552711 F\n0.178885 0.622710 0.410892 F\n0.678885 0.377290 0.089108 F\n0.821115 0.377290 0.589108 F\n0.321115 0.622710 0.910892 F\n0.317511 0.106913 0.014438 F\n0.817511 0.893087 0.485562 F\n0.682489 0.893087 0.985562 F\n0.182489 0.106913 0.514438 F\n",
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"elements": [
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"F"
],
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"density": 6.973992743009065,
"density_atomic": 0.06446581154941196,
"volume": 1085.846874763163,
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"formula_full": "Mn2 Fe4 Pb16 F48",
"formula_reduced": "MnFe2Pb8F24",
"formula_anonymous": "AB2C8D24",
"energy": -392.26800787,
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"updated_at": "2021-11-28T01:34:24.154000Z",
"spacegroup": 14
},
{
"id": "mp-1095871",
"created_at": "2022-09-04T14:39:13.920615Z",
"structure_string": "Ta1 Be2 Os1\n1.0\n-4.613416 5.255493 7.356351\n4.613416 -5.255493 7.356351\n4.613416 5.255493 -7.356351\nTa Be Os\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.268825 0.268825 Be\n0.000000 0.731175 0.731175 Be\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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],
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"volume": 713.4417392068391,
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"formula_full": "Ta1 Be2 Os1",
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{
"id": "mp-1227626",
"created_at": "2022-09-04T14:39:10.656987Z",
"structure_string": "Ca8 Tb4 Mn12 O36\n1.0\n5.362053 0.000000 0.000000\n0.000000 7.649143 0.000000\n0.000000 0.000000 16.355899\nCa Tb Mn O\n8 4 12 36\ndirect\n0.509062 0.750000 0.484669 Ca\n0.509071 0.750000 0.818547 Ca\n0.990929 0.750000 0.318547 Ca\n0.990938 0.750000 0.984669 Ca\n0.490929 0.250000 0.181453 Ca\n0.490938 0.250000 0.515331 Ca\n0.009062 0.250000 0.015331 Ca\n0.009071 0.250000 0.681453 Ca\n0.510444 0.750000 0.149904 Tb\n0.989556 0.750000 0.649904 Tb\n0.489556 0.250000 0.850096 Tb\n0.010444 0.250000 0.350096 Tb\n0.000791 0.001449 0.166726 Mn\n0.000000 0.000000 0.500000 Mn\n0.999209 0.998551 0.833274 Mn\n0.500000 0.500000 0.000000 Mn\n0.500791 0.501449 0.333274 Mn\n0.499209 0.498551 0.666726 Mn\n0.000791 0.498551 0.166726 Mn\n0.000000 0.500000 0.500000 Mn\n0.999209 0.501449 0.833274 Mn\n0.500000 0.000000 0.000000 Mn\n0.500791 0.998551 0.333274 Mn\n0.499209 0.001449 0.666726 Mn\n0.787887 0.951980 0.071430 O\n0.796696 0.963378 0.401289 O\n0.796706 0.954488 0.734627 O\n0.703294 0.545512 0.234627 O\n0.712113 0.548020 0.571430 O\n0.703304 0.536622 0.901289 O\n0.203294 0.454488 0.265373 O\n0.203304 0.463378 0.598711 O\n0.212113 0.451980 0.928570 O\n0.296696 0.036622 0.098711 O\n0.287887 0.048020 0.428570 O\n0.296706 0.045512 0.765373 O\n0.203294 0.045512 0.265373 O\n0.203304 0.036622 0.598711 O\n0.212113 0.048020 0.928570 O\n0.296696 0.463378 0.098711 O\n0.287887 0.451980 0.428570 O\n0.296706 0.454488 0.765373 O\n0.787887 0.548020 0.071430 O\n0.796696 0.536622 0.401289 O\n0.796706 0.545512 0.734627 O\n0.703294 0.954488 0.234627 O\n0.712113 0.951980 0.571430 O\n0.703304 0.963378 0.901289 O\n0.420838 0.750000 0.008578 O\n0.421505 0.750000 0.338703 O\n0.412236 0.750000 0.673030 O\n0.087764 0.750000 0.173030 O\n0.079162 0.750000 0.508578 O\n0.078495 0.750000 0.838703 O\n0.587764 0.250000 0.326970 O\n0.578495 0.250000 0.661297 O\n0.579162 0.250000 0.991422 O\n0.921505 0.250000 0.161297 O\n0.920838 0.250000 0.491422 O\n0.912236 0.250000 0.826970 O\n",
"nsites": 60,
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"elements": [
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],
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"volume": 670.8389994238629,
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"formula_full": "Ca8 Tb4 Mn12 O36",
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"energy": -484.45137329,
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"spacegroup": 62
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{
"id": "mp-1203077",
"created_at": "2022-09-04T14:39:14.245796Z",
"structure_string": "Na12 Co4 C8 Cl4 O24\n1.0\n0.000000 7.067340 7.067340\n7.067340 0.000000 7.067340\n7.067340 7.067340 0.000000\nNa Co C Cl O\n12 4 8 4 24\ndirect\n0.722551 0.722551 0.277449 Na\n0.277449 0.277449 0.722551 Na\n0.277449 0.722551 0.722551 Na\n0.722551 0.277449 0.277449 Na\n0.722551 0.277449 0.722551 Na\n0.277449 0.722551 0.277449 Na\n0.527449 0.527449 0.972551 Na\n0.972551 0.972551 0.527449 Na\n0.972551 0.527449 0.527449 Na\n0.527449 0.972551 0.972551 Na\n0.527449 0.972551 0.527449 Na\n0.972551 0.527449 0.972551 Na\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.907507 0.277479 0.907507 C\n0.907507 0.907507 0.907507 C\n0.277479 0.907507 0.907507 C\n0.907507 0.907507 0.277479 C\n0.342493 0.972521 0.342493 C\n0.342493 0.342493 0.342493 C\n0.972521 0.342493 0.342493 C\n0.342493 0.342493 0.972521 C\n0.625000 0.625000 0.625000 Cl\n0.625000 0.125000 0.625000 Cl\n0.625000 0.625000 0.125000 Cl\n0.125000 0.625000 0.625000 Cl\n0.764276 0.280231 0.936724 O\n0.936724 0.018769 0.764276 O\n0.280231 0.764276 0.018769 O\n0.018769 0.936724 0.280231 O\n0.936724 0.764276 0.280231 O\n0.764276 0.936724 0.018769 O\n0.018769 0.280231 0.764276 O\n0.280231 0.018769 0.936724 O\n0.280231 0.936724 0.764276 O\n0.018769 0.764276 0.936724 O\n0.764276 0.018769 0.280231 O\n0.936724 0.280231 0.018769 O\n0.485724 0.969769 0.313276 O\n0.313276 0.231231 0.485724 O\n0.969769 0.485724 0.231231 O\n0.231231 0.313276 0.969769 O\n0.313276 0.485724 0.969769 O\n0.485724 0.313276 0.231231 O\n0.231231 0.969769 0.485724 O\n0.969769 0.231231 0.313276 O\n0.969769 0.313276 0.485724 O\n0.231231 0.485724 0.313276 O\n0.485724 0.231231 0.969769 O\n0.313276 0.969769 0.231231 O\n",
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"volume": 705.9890271053098,
"volume_molar": 8.176087108160829,
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{
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