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{
"id": "mp-1191366",
"created_at": "2022-09-04T14:48:20.560327Z",
"structure_string": "Tb2 Co18 Si4\n1.0\n0.000000 0.000000 6.261041\n-4.833344 4.833344 3.130520\n-4.833344 -4.833344 3.130520\nTb Co Si\n2 18 4\ndirect\n0.375000 0.250000 0.750000 Tb\n0.625000 0.750000 0.250000 Tb\n0.125000 0.750000 0.250000 Co\n0.875000 0.250000 0.750000 Co\n0.559568 0.579014 0.667360 Co\n0.559568 0.167360 0.079014 Co\n0.138581 0.420986 0.167360 Co\n0.138581 0.667360 0.920986 Co\n0.805941 0.332640 0.420986 Co\n0.805941 0.920986 0.832640 Co\n0.726928 0.832640 0.579014 Co\n0.726928 0.079014 0.332640 Co\n0.440432 0.420986 0.332640 Co\n0.440432 0.832640 0.920986 Co\n0.861419 0.579014 0.832640 Co\n0.861419 0.332640 0.079014 Co\n0.194059 0.667360 0.579014 Co\n0.194059 0.079014 0.167360 Co\n0.273072 0.167360 0.420986 Co\n0.273072 0.920986 0.667360 Co\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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],
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"formula_full": "Tb2 Co18 Si4",
"formula_reduced": "TbCo9Si2",
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"energy": -166.22186432,
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{
"id": "mp-755990",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n2.027379 -2.515100 -4.021244\n-6.028435 -0.044962 0.037087\n2.139704 7.947832 -3.980743\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.258233 0.680332 0.189518 Li\n0.741888 0.319712 0.810459 Li\n0.749013 0.667325 0.684734 Li\n0.250877 0.332599 0.315247 Li\n0.713296 0.236045 0.125959 Mn\n0.286777 0.764546 0.874346 Mn\n0.793499 0.767318 0.373999 Fe\n0.206472 0.232293 0.625811 Fe\n0.771964 0.738580 0.039774 B\n0.228012 0.261530 0.960163 B\n0.273321 0.740011 0.538093 B\n0.726675 0.259820 0.461951 B\n0.557736 0.826662 0.067157 O\n0.442408 0.173568 0.932962 O\n0.053800 0.824078 0.564658 O\n0.946200 0.175793 0.435184 O\n0.368939 0.707782 0.396333 O\n0.631226 0.292119 0.603710 O\n0.886003 0.685832 0.158334 O\n0.114223 0.314243 0.841526 O\n0.382841 0.678439 0.653676 O\n0.616764 0.321344 0.346477 O\n0.141135 0.304277 0.103569 O\n0.858698 0.695752 0.896361 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1904277866198525,
"density_atomic": 0.09516063413550853,
"volume": 252.20512891732156,
"volume_molar": 6.328394944725237,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.01212278000003,
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"updated_at": "2021-11-28T01:39:14.003000Z",
"spacegroup": 2
},
{
"id": "mp-752563",
"created_at": "2022-09-04T14:48:19.418001Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.067600 0.000000 0.000000\n0.000000 4.765432 0.000000\n0.000000 0.139795 14.174600\nFe O F\n6 6 6\ndirect\n0.000000 0.985123 0.996182 Fe\n0.000000 0.996408 0.333440 Fe\n0.000000 0.990865 0.667951 Fe\n0.500000 0.497857 0.188504 Fe\n0.500000 0.498161 0.478746 Fe\n0.500000 0.551832 0.832934 Fe\n0.500000 0.808978 0.269504 O\n0.500000 0.806208 0.940140 O\n0.000000 0.699880 0.768105 O\n0.000000 0.695823 0.436314 O\n0.000000 0.294705 0.228229 O\n0.500000 0.183627 0.398284 O\n0.500000 0.795915 0.599363 F\n0.000000 0.699015 0.098538 F\n0.000000 0.301860 0.570491 F\n0.000000 0.300493 0.899642 F\n0.500000 0.188272 0.057569 F\n0.500000 0.204976 0.736063 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.367964065794514,
"density_atomic": 0.08686817289207145,
"volume": 207.2105283296787,
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"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -127.75888856,
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"spacegroup": 6
},
{
"id": "mp-1246563",
"created_at": "2022-09-04T14:48:19.420809Z",
"structure_string": "Lu1 Mg2 Cr3 S8\n1.0\n6.372037 0.007225 3.691006\n2.130892 6.005239 3.690889\n0.010332 0.007162 7.364117\nLu Mg Cr S\n1 2 3 8\ndirect\n0.499997 0.500009 0.499978 Lu\n0.876096 0.876112 0.876082 Mg\n0.123915 0.123913 0.123932 Mg\n0.500003 0.499992 0.000006 Cr\n0.000000 0.499991 0.500006 Cr\n0.500018 0.999996 0.500004 Cr\n0.736301 0.736305 0.736284 S\n0.248085 0.248089 0.718856 S\n0.248084 0.718857 0.248097 S\n0.718857 0.248089 0.248087 S\n0.751891 0.281152 0.751885 S\n0.281153 0.751903 0.751904 S\n0.263690 0.263684 0.263723 S\n0.751912 0.751903 0.281158 S\n",
"nsites": 14,
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"elements": [
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"Mg",
"Cr",
"S"
],
"chemical_system": "Cr-Lu-Mg-S",
"density": 3.7543589862157805,
"density_atomic": 0.04976217749557467,
"volume": 281.338170968202,
"volume_molar": 12.101843333796129,
"formula_full": "Lu1 Mg2 Cr3 S8",
"formula_reduced": "LuMg2Cr3S8",
"formula_anonymous": "AB2C3D8",
"energy": -89.56952135,
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"updated_at": "2021-11-28T01:38:58.335000Z",
"spacegroup": 166
},
{
"id": "mp-1096052",
"created_at": "2022-09-04T14:48:20.565974Z",
"structure_string": "Li1 Al2 Ru1\n1.0\n-5.109272 5.142555 7.092815\n5.109272 -5.142555 7.092815\n5.109272 5.142555 -7.092815\nLi Al Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.729359 0.000000 0.729359 Al\n0.270641 0.000000 0.270641 Al\n0.500000 0.000000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"Al",
"Ru"
],
"chemical_system": "Al-Li-Ru",
"density": 0.3608095460178693,
"density_atomic": 0.005365910180156151,
"volume": 745.4466932362252,
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"formula_full": "Li1 Al2 Ru1",
"formula_reduced": "LiAl2Ru",
"formula_anonymous": "ABC2",
"energy": -10.24213601,
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"updated_at": "2021-11-28T01:39:04.849000Z",
"spacegroup": 71
},
{
"id": "mp-1210062",
"created_at": "2022-09-04T14:48:20.570457Z",
"structure_string": "Na2 Nd2 Co2 W2 O12\n1.0\n5.609452 0.000000 0.000000\n0.000000 5.543292 0.000000\n0.000000 0.025172 7.955597\nNa Nd Co W O\n2 2 2 2 12\ndirect\n0.499775 0.745389 0.500095 Na\n0.999775 0.254611 0.499905 Na\n0.440495 0.758594 0.001062 Nd\n0.940495 0.241406 0.998938 Nd\n0.977926 0.749592 0.744162 Co\n0.477926 0.250408 0.255838 Co\n0.984922 0.744736 0.263220 W\n0.484922 0.255264 0.736780 W\n0.275577 0.563658 0.281056 O\n0.775577 0.436342 0.718944 O\n0.008743 0.662243 0.007048 O\n0.508743 0.337757 0.992952 O\n0.961926 0.829882 0.489482 O\n0.461926 0.170118 0.510518 O\n0.694547 0.977030 0.807734 O\n0.194547 0.022970 0.192266 O\n0.718031 0.957885 0.192122 O\n0.218031 0.042115 0.807878 O\n0.789660 0.465706 0.277662 O\n0.289660 0.534294 0.722338 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.793128240383168,
"density_atomic": 0.08084795292334127,
"volume": 247.37793941379914,
"volume_molar": 7.448723860343251,
"formula_full": "Na2 Nd2 Co2 W2 O12",
"formula_reduced": "NaNdCoWO6",
"formula_anonymous": "ABCDE6",
"energy": -161.57681821,
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"updated_at": "2021-11-28T01:38:52.083000Z",
"spacegroup": 4
},
{
"id": "mp-1175942",
"created_at": "2022-09-04T14:48:19.425623Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.085613 0.000000 0.000000\n-0.049140 5.844155 0.000000\n-0.869828 -1.529927 9.730676\nLi Mn Co O\n9 2 5 16\ndirect\n0.875566 0.807572 0.258204 Li\n0.116906 0.687166 0.742389 Li\n0.384578 0.562707 0.258894 Li\n0.873895 0.320034 0.260715 Li\n0.126843 0.186943 0.744224 Li\n0.372221 0.062574 0.256677 Li\n0.627971 0.931426 0.739717 Li\n0.620488 0.439788 0.738464 Li\n0.749935 0.625434 0.500170 Li\n0.999661 0.000548 0.000272 Mn\n0.249092 0.872989 0.501278 Mn\n0.499915 0.748832 0.999236 Co\n0.000241 0.499877 0.000096 Co\n0.256734 0.381261 0.496820 Co\n0.500249 0.251688 0.000761 Co\n0.753450 0.125772 0.500935 Co\n0.701489 0.024155 0.112252 O\n0.950357 0.911651 0.610085 O\n0.178533 0.790583 0.111335 O\n0.693311 0.526461 0.116321 O\n0.934440 0.382908 0.609449 O\n0.176223 0.268999 0.114224 O\n0.430187 0.145403 0.616369 O\n0.412815 0.666810 0.617022 O\n0.086938 0.606281 0.383431 O\n0.306400 0.474668 0.885199 O\n0.553886 0.334800 0.387172 O\n0.070344 0.081706 0.385321 O\n0.297233 0.976503 0.888887 O\n0.556128 0.864255 0.391663 O\n0.822559 0.730662 0.884503 O\n0.821411 0.209544 0.887915 O\n",
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],
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"volume": 289.2064980176,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.47313306,
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"updated_at": "2021-11-28T01:40:06.152000Z",
"spacegroup": 1
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{
"id": "mp-1517776",
"created_at": "2022-09-04T14:48:19.511073Z",
"structure_string": "K1 Sr1 Ce1 Fe1 O6\n1.0\n-0.000000 -4.113888 -4.113888\n4.113888 0.000000 -4.113888\n4.113888 -4.113888 -0.000000\nK Sr Ce Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.733162 0.266838 0.266838 O\n0.266838 0.733162 0.733162 O\n0.733162 0.266838 0.733162 O\n0.266838 0.733162 0.266838 O\n0.733162 0.733162 0.266838 O\n0.266838 0.266838 0.733162 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 139.2474938003213,
"volume_molar": 8.385680081427623,
"formula_full": "K1 Sr1 Ce1 Fe1 O6",
"formula_reduced": "KSrCeFeO6",
"formula_anonymous": "ABCDE6",
"energy": -71.54023104,
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"spacegroup": 216
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{
"id": "mp-26264",
"created_at": "2022-09-04T14:48:20.573341Z",
"structure_string": "Ni6 P8 O32\n1.0\n7.670563 0.000000 -0.349564\n0.000000 7.809882 0.000000\n0.066638 0.000000 10.354065\nNi P O\n6 8 32\ndirect\n0.001093 0.002206 0.254734 Ni\n0.997758 0.986585 0.745936 Ni\n0.502243 0.486586 0.504064 Ni\n0.498907 0.502207 0.995266 Ni\n0.400761 0.865162 0.450453 Ni\n0.099238 0.365162 0.799547 Ni\n0.198431 0.186242 0.009562 P\n0.313506 0.705881 0.735589 P\n0.301569 0.686243 0.240438 P\n0.698148 0.292631 0.761172 P\n0.681983 0.306224 0.256832 P\n0.818018 0.806223 0.993168 P\n0.186493 0.205881 0.514411 P\n0.801853 0.792631 0.488828 P\n0.543270 0.367898 0.158740 O\n0.956731 0.867899 0.091259 O\n0.944832 0.844592 0.588426 O\n0.869956 0.818382 0.351888 O\n0.829997 0.443920 0.267268 O\n0.886796 0.801727 0.855356 O\n0.053355 0.153097 0.901861 O\n0.046526 0.147180 0.414908 O\n0.103420 0.200894 0.650609 O\n0.154438 0.583497 0.733354 O\n0.131752 0.186305 0.147529 O\n0.159327 0.549584 0.224368 O\n0.241414 0.884432 0.762061 O\n0.264569 0.364272 0.958236 O\n0.235430 0.864271 0.291764 O\n0.258587 0.384432 0.487939 O\n0.345562 0.083497 0.516645 O\n0.396579 0.700894 0.599392 O\n0.340674 0.049584 0.025632 O\n0.774012 0.141673 0.217288 O\n0.453474 0.647180 0.835092 O\n0.446645 0.653096 0.348139 O\n0.555169 0.344593 0.661574 O\n0.853524 0.421177 0.761845 O\n0.630045 0.318382 0.898112 O\n0.670002 0.943921 0.982732 O\n0.613203 0.301727 0.394644 O\n0.646476 0.921177 0.488155 O\n0.744537 0.607884 0.512838 O\n0.755462 0.107884 0.737162 O\n0.725989 0.641673 0.032713 O\n0.368247 0.686304 0.102471 O\n",
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"formula_full": "Ni6 P8 O32",
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{
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{
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"structure_string": "Co12 P12 O44\n1.0\n9.603622 0.000000 0.000000\n0.000000 9.697261 0.000000\n0.000000 5.377983 9.040815\nCo P O\n12 12 44\ndirect\n0.367941 0.274131 0.864704 Co\n0.125936 0.092816 0.728409 Co\n0.856847 0.108928 0.864672 Co\n0.356847 0.891072 0.635328 Co\n0.643153 0.108928 0.364672 Co\n0.874064 0.907184 0.271591 Co\n0.132059 0.274131 0.364704 Co\n0.867941 0.725869 0.635296 Co\n0.143153 0.891072 0.135328 Co\n0.374064 0.092816 0.228409 Co\n0.632059 0.725869 0.135296 Co\n0.625936 0.907184 0.771591 Co\n0.835830 0.100248 0.563469 P\n0.064444 0.408348 0.756260 P\n0.416478 0.236309 0.574480 P\n0.935556 0.591652 0.243740 P\n0.164170 0.899752 0.436531 P\n0.916478 0.763691 0.925520 P\n0.335830 0.899752 0.936531 P\n0.583522 0.763691 0.425520 P\n0.664170 0.100248 0.063469 P\n0.435556 0.408348 0.256260 P\n0.083522 0.236309 0.074480 P\n0.564444 0.591652 0.743740 P\n0.728011 0.225653 0.917132 O\n0.271989 0.774347 0.082868 O\n0.537427 0.733331 0.304635 O\n0.486873 0.258347 0.252822 O\n0.218355 0.069160 0.411543 O\n0.244580 0.234680 0.055941 O\n0.973193 0.620523 0.081098 O\n0.513127 0.741653 0.747178 O\n0.016282 0.079950 0.091634 O\n0.221617 0.419620 0.734866 O\n0.281645 0.069160 0.911543 O\n0.266325 0.900083 0.801822 O\n0.018172 0.442928 0.350836 O\n0.516282 0.920050 0.408366 O\n0.718355 0.930840 0.088457 O\n0.962573 0.733331 0.804635 O\n0.473193 0.379477 0.418902 O\n0.026807 0.379477 0.918902 O\n0.037427 0.266669 0.195365 O\n0.986873 0.741653 0.247178 O\n0.503980 0.113114 0.063667 O\n0.996020 0.113114 0.563667 O\n0.983718 0.920050 0.908366 O\n0.233675 0.900083 0.301822 O\n0.766325 0.099917 0.698178 O\n0.278383 0.419620 0.234866 O\n0.755420 0.765320 0.944059 O\n0.778383 0.580380 0.265134 O\n0.518172 0.557072 0.149164 O\n0.496020 0.886886 0.936333 O\n0.744580 0.765320 0.444059 O\n0.003980 0.886886 0.436333 O\n0.771989 0.225653 0.417132 O\n0.721617 0.580380 0.765134 O\n0.483718 0.079950 0.591634 O\n0.462573 0.266669 0.695365 O\n0.781645 0.930840 0.588457 O\n0.733675 0.099917 0.198178 O\n0.526807 0.620523 0.581098 O\n0.255420 0.234680 0.555941 O\n0.013127 0.258347 0.752822 O\n0.228011 0.774347 0.582868 O\n0.481828 0.442928 0.850836 O\n0.981828 0.557072 0.649164 O\n",
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}