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{
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{
"id": "mp-1220468",
"created_at": "2022-09-04T14:39:22.204895Z",
"structure_string": "Nb6 Sn1 Te8\n1.0\n5.367085 -9.296064 0.000000\n5.367085 9.296064 0.000000\n0.000000 0.000000 3.671390\nNb Sn Te\n6 1 8\ndirect\n0.386378 0.897027 0.749699 Nb\n0.102973 0.489351 0.749699 Nb\n0.510649 0.613622 0.749699 Nb\n0.613622 0.102973 0.250301 Nb\n0.897027 0.510649 0.250301 Nb\n0.489351 0.386378 0.250301 Nb\n0.000000 0.000000 0.500000 Sn\n0.061083 0.729724 0.750979 Te\n0.270276 0.331358 0.750979 Te\n0.668642 0.938917 0.750979 Te\n0.938917 0.270276 0.249021 Te\n0.729724 0.668642 0.249021 Te\n0.331358 0.061083 0.249021 Te\n0.666667 0.333333 0.749559 Te\n0.333333 0.666667 0.250441 Te\n",
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"spacegroup": 147
},
{
"id": "mp-1215159",
"created_at": "2022-09-04T14:39:22.215865Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O92\n1.0\n0.000000 0.000000 -7.115766\n0.000000 -12.694901 -0.000000\n-23.197250 0.000000 0.000000\nBa Na Mn Si O\n12 4 16 24 92\ndirect\n0.987413 0.489314 0.798385 Ba\n0.012587 0.510686 0.201615 Ba\n0.487413 0.510686 0.701615 Ba\n0.012587 0.989314 0.201615 Ba\n0.512587 0.489314 0.298385 Ba\n0.987413 0.010686 0.798385 Ba\n0.512587 0.010686 0.298385 Ba\n0.487413 0.989314 0.701615 Ba\n0.978691 0.750000 0.501827 Ba\n0.021309 0.250000 0.498173 Ba\n0.478691 0.250000 0.998173 Ba\n0.521309 0.750000 0.001827 Ba\n0.107067 0.750000 0.908869 Na\n0.892933 0.250000 0.091131 Na\n0.607067 0.250000 0.591131 Na\n0.392933 0.750000 0.408869 Na\n0.991334 0.886347 0.659207 Mn\n0.008666 0.113653 0.340793 Mn\n0.491334 0.113653 0.840793 Mn\n0.008666 0.386347 0.340793 Mn\n0.508666 0.886347 0.159207 Mn\n0.991334 0.613653 0.659207 Mn\n0.508666 0.613653 0.159207 Mn\n0.491334 0.386347 0.840793 Mn\n0.506436 0.871206 0.848979 Mn\n0.493564 0.128794 0.151021 Mn\n0.006436 0.128794 0.651021 Mn\n0.493564 0.371206 0.151021 Mn\n0.993564 0.871206 0.348979 Mn\n0.506436 0.628794 0.848979 Mn\n0.993564 0.628794 0.348979 Mn\n0.006436 0.371206 0.651021 Mn\n0.777854 0.750000 0.761753 Si\n0.222146 0.250000 0.238247 Si\n0.277854 0.250000 0.738247 Si\n0.722146 0.750000 0.261753 Si\n0.801291 0.473059 0.935813 Si\n0.198709 0.526941 0.064186 Si\n0.301291 0.526941 0.564187 Si\n0.198709 0.973059 0.064186 Si\n0.698709 0.473059 0.435814 Si\n0.801291 0.026941 0.935813 Si\n0.698709 0.026941 0.435814 Si\n0.301291 0.973059 0.564187 Si\n0.748620 0.993294 0.562600 Si\n0.251380 0.006706 0.437400 Si\n0.248620 0.006706 0.937400 Si\n0.251380 0.493294 0.437400 Si\n0.751380 0.993294 0.062600 Si\n0.748620 0.506706 0.562600 Si\n0.751380 0.506706 0.062600 Si\n0.248620 0.493294 0.937400 Si\n0.176496 0.750000 0.760751 Si\n0.823504 0.250000 0.239249 Si\n0.676496 0.250000 0.739249 Si\n0.323504 0.750000 0.260751 Si\n0.668405 0.859455 0.776276 O\n0.331595 0.140545 0.223724 O\n0.168405 0.140545 0.723724 O\n0.331595 0.359455 0.223724 O\n0.831595 0.859455 0.276276 O\n0.668405 0.640545 0.776276 O\n0.831595 0.640545 0.276276 O\n0.168405 0.359455 0.723724 O\n0.476988 0.993605 0.419912 O\n0.523012 0.006395 0.580088 O\n0.976988 0.006395 0.080088 O\n0.523012 0.493605 0.580088 O\n0.023012 0.993605 0.919912 O\n0.476988 0.506395 0.419912 O\n0.023012 0.506395 0.919912 O\n0.976988 0.493605 0.080088 O\n0.337141 0.750000 0.811490 O\n0.662859 0.250000 0.188510 O\n0.837141 0.250000 0.688510 O\n0.162859 0.750000 0.311490 O\n0.677692 0.358121 0.778958 O\n0.322308 0.641879 0.221042 O\n0.177692 0.641879 0.721042 O\n0.322308 0.858121 0.221042 O\n0.822308 0.358121 0.278958 O\n0.677692 0.141879 0.778958 O\n0.822308 0.141879 0.278958 O\n0.177692 0.858121 0.721042 O\n0.876378 0.487645 0.688871 O\n0.123621 0.512355 0.311129 O\n0.376379 0.512355 0.811129 O\n0.123621 0.987645 0.311129 O\n0.623622 0.487645 0.188871 O\n0.876378 0.012355 0.688871 O\n0.623622 0.012355 0.188871 O\n0.376379 0.987645 0.811129 O\n0.344472 0.893692 0.920190 O\n0.655528 0.106308 0.079810 O\n0.844472 0.106308 0.579810 O\n0.655528 0.393692 0.079810 O\n0.155528 0.893692 0.420190 O\n0.344472 0.606308 0.920190 O\n0.155528 0.606308 0.420190 O\n0.844472 0.393692 0.579810 O\n0.021209 0.750000 0.007985 O\n0.978791 0.250000 0.992015 O\n0.521209 0.250000 0.492015 O\n0.478791 0.750000 0.507985 O\n0.738767 0.958424 0.993697 O\n0.261233 0.041576 0.006303 O\n0.238767 0.041576 0.506303 O\n0.261233 0.458424 0.006303 O\n0.761233 0.958424 0.493697 O\n0.738767 0.541576 0.993697 O\n0.761233 0.541576 0.493697 O\n0.238767 0.458424 0.506303 O\n0.685956 0.991020 0.877295 O\n0.314044 0.008980 0.122705 O\n0.185956 0.008980 0.622705 O\n0.314044 0.491020 0.122705 O\n0.814044 0.991020 0.377295 O\n0.685956 0.508980 0.877295 O\n0.814044 0.508980 0.377295 O\n0.185956 0.491020 0.622705 O\n0.620941 0.750000 0.883283 O\n0.379059 0.250000 0.116717 O\n0.120941 0.250000 0.616717 O\n0.879059 0.750000 0.383283 O\n0.978973 0.750000 0.800523 O\n0.021027 0.250000 0.199477 O\n0.478973 0.250000 0.699477 O\n0.521027 0.750000 0.300523 O\n0.839804 0.888742 0.593387 O\n0.160196 0.111258 0.406613 O\n0.339804 0.111258 0.906613 O\n0.160196 0.388742 0.406613 O\n0.660196 0.888742 0.093387 O\n0.839804 0.611258 0.593387 O\n0.660196 0.611258 0.093387 O\n0.339804 0.388742 0.906613 O\n0.848528 0.750000 0.693110 O\n0.151472 0.250000 0.306890 O\n0.348528 0.250000 0.806890 O\n0.651472 0.750000 0.193110 O\n0.761212 0.350792 0.944790 O\n0.238788 0.649208 0.055210 O\n0.261212 0.649208 0.555210 O\n0.238788 0.850792 0.055210 O\n0.738788 0.350792 0.444790 O\n0.761212 0.149208 0.944790 O\n0.738788 0.149208 0.444790 O\n0.261212 0.850792 0.555210 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Si",
"density": 3.7758468376972614,
"density_atomic": 0.0706275654089688,
"volume": 2095.499103544151,
"volume_molar": 8.52661524594371,
"formula_full": "Ba12 Na4 Mn16 Si24 O92",
"formula_reduced": "Ba3NaMn4Si6O23",
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"energy": -1159.74119057,
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"updated_at": "2021-11-28T01:34:24.466000Z",
"spacegroup": 62
},
{
"id": "mp-973965",
"created_at": "2022-09-04T14:39:22.361232Z",
"structure_string": "Nd6 Ag2\n1.0\n3.557858 -6.162390 0.000000\n3.557858 6.162390 0.000000\n0.000000 0.000000 5.435673\nNd Ag\n6 2\ndirect\n0.175139 0.350279 0.250000 Nd\n0.649721 0.824861 0.250000 Nd\n0.175139 0.824861 0.250000 Nd\n0.824861 0.649721 0.750000 Nd\n0.350279 0.175139 0.750000 Nd\n0.824861 0.175139 0.750000 Nd\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.532330474408394,
"density_atomic": 0.033563626382525476,
"volume": 238.35326698086203,
"volume_molar": 17.942461554557642,
"formula_full": "Nd6 Ag2",
"formula_reduced": "Nd3Ag",
"formula_anonymous": "AB3",
"energy": -34.13145406,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.903000Z",
"spacegroup": 194
},
{
"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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"elements": [
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"density": 8.558678052665478,
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"spacegroup": 5
},
{
"id": "mp-1366800",
"created_at": "2022-09-04T14:39:22.378812Z",
"structure_string": "Pr2 Mn4 O12\n1.0\n5.357021 0.000000 0.000000\n0.000000 5.416702 0.000000\n0.000000 0.000000 7.617481\nPr Mn O\n2 4 12\ndirect\n0.013302 0.710504 0.000000 Pr\n0.513302 0.289496 0.500000 Pr\n0.009836 0.237707 0.753444 Mn\n0.009836 0.237707 0.246556 Mn\n0.509836 0.762293 0.253444 Mn\n0.509836 0.762293 0.746556 Mn\n0.058709 0.251824 0.500000 O\n0.216012 0.962611 0.781232 O\n0.216012 0.962611 0.218768 O\n0.275872 0.471974 0.219311 O\n0.275872 0.471974 0.780689 O\n0.434812 0.746073 0.500000 O\n0.558709 0.748176 0.000000 O\n0.716012 0.037389 0.718768 O\n0.716012 0.037389 0.281232 O\n0.775872 0.528026 0.719311 O\n0.775872 0.528026 0.280689 O\n0.934812 0.253927 0.000000 O\n",
"nsites": 18,
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"elements": [
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"volume": 221.03938930308124,
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"formula_full": "Pr2 Mn4 O12",
"formula_reduced": "PrMn2O6",
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"updated_at": "2021-11-28T01:34:39.086000Z",
"spacegroup": 31
},
{
"id": "mp-1110778",
"created_at": "2022-09-04T14:39:23.519090Z",
"structure_string": "K2 Rb1 Nd1 I6\n1.0\n0.000000 6.574407 6.574407\n6.574407 0.000000 6.574407\n6.574407 6.574407 0.000000\nK Rb Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.763853 0.236147 0.236147 I\n0.236147 0.236147 0.763853 I\n0.236147 0.763853 0.763853 I\n0.236147 0.763853 0.236147 I\n0.763853 0.236147 0.763853 I\n0.763853 0.763853 0.236147 I\n",
"nsites": 10,
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"elements": [
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"Nd",
"I"
],
"chemical_system": "I-K-Nd-Rb",
"density": 3.1243695870509147,
"density_atomic": 0.017595444613593764,
"volume": 568.328918058386,
"volume_molar": 34.22556742526107,
"formula_full": "K2 Rb1 Nd1 I6",
"formula_reduced": "K2RbNdI6",
"formula_anonymous": "ABC2D6",
"energy": -33.03964114,
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"updated_at": "2021-11-28T01:34:28.944000Z",
"spacegroup": 225
},
{
"id": "mp-532743",
"created_at": "2022-09-04T14:39:22.177672Z",
"structure_string": "Li4 Ti8 Ni2 P8 O40\n1.0\n7.327972 0.000000 0.000000\n0.000000 7.446250 0.000000\n0.000000 0.030554 12.914138\nLi Ti Ni P O\n4 8 2 8 40\ndirect\n0.007643 0.991644 0.246501 Li\n0.492357 0.491644 0.746501 Li\n0.992357 0.008356 0.753499 Li\n0.507643 0.508356 0.253499 Li\n0.787845 0.334641 0.126540 Ti\n0.733038 0.841143 0.118286 Ti\n0.266962 0.158857 0.881714 Ti\n0.212155 0.665359 0.873460 Ti\n0.766962 0.341143 0.618286 Ti\n0.712155 0.834641 0.626540 Ti\n0.287845 0.165359 0.373460 Ti\n0.233038 0.658857 0.381714 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.376002 0.125593 0.124536 P\n0.131316 0.625890 0.128564 P\n0.868684 0.374110 0.871436 P\n0.623998 0.874407 0.875464 P\n0.368684 0.125890 0.628564 P\n0.123998 0.625593 0.624536 P\n0.876002 0.374407 0.375464 P\n0.631316 0.874110 0.371436 P\n0.253981 0.123410 0.222236 O\n0.257405 0.631488 0.223307 O\n0.841579 0.111854 0.132269 O\n0.021854 0.447813 0.124955 O\n0.652636 0.613910 0.115765 O\n0.496768 0.957000 0.124865 O\n0.498576 0.300392 0.122664 O\n0.001108 0.788601 0.129898 O\n0.250966 0.127021 0.029490 O\n0.254987 0.632467 0.029699 O\n0.745013 0.367533 0.970301 O\n0.749034 0.872979 0.970510 O\n0.998892 0.211399 0.870102 O\n0.501424 0.699608 0.877336 O\n0.503232 0.043000 0.875135 O\n0.347364 0.386090 0.884235 O\n0.978146 0.552187 0.875045 O\n0.158421 0.888146 0.867731 O\n0.742595 0.368512 0.776693 O\n0.746019 0.876590 0.777764 O\n0.242595 0.131488 0.723307 O\n0.246019 0.623410 0.722236 O\n0.847364 0.113910 0.615765 O\n0.003232 0.457000 0.624865 O\n0.658421 0.611854 0.632269 O\n0.478146 0.947813 0.624955 O\n0.498892 0.288601 0.629898 O\n0.001424 0.800392 0.622664 O\n0.245013 0.132467 0.529699 O\n0.249034 0.627021 0.529490 O\n0.750966 0.372979 0.470510 O\n0.754987 0.867533 0.470301 O\n0.998576 0.199608 0.377336 O\n0.501108 0.711399 0.370102 O\n0.521854 0.052187 0.375045 O\n0.341579 0.388146 0.367731 O\n0.996768 0.543000 0.375135 O\n0.152636 0.886090 0.384235 O\n0.753981 0.376590 0.277764 O\n0.757405 0.868512 0.276693 O\n",
"nsites": 62,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Ti",
"density": 3.3364175243035743,
"density_atomic": 0.08798423295315852,
"volume": 704.6717112713577,
"volume_molar": 6.844568120751927,
"formula_full": "Li4 Ti8 Ni2 P8 O40",
"formula_reduced": "Li2Ti4Ni(PO5)4",
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"energy": -506.92240686,
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"spacegroup": 14
},
{
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