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{
"id": "mp-765022",
"created_at": "2022-09-04T14:47:56.286420Z",
"structure_string": "Li12 V12 P12 O48\n1.0\n5.563500 0.000000 0.000000\n0.000000 8.482124 0.000000\n0.000000 0.000000 18.917786\nLi V P O\n12 12 12 48\ndirect\n0.753920 0.919348 0.080365 Li\n0.220139 0.417500 0.086501 Li\n0.731070 0.582224 0.246832 Li\n0.231070 0.082224 0.253168 Li\n0.720139 0.917500 0.413499 Li\n0.253920 0.419348 0.419635 Li\n0.753920 0.580652 0.580365 Li\n0.220139 0.082500 0.586501 Li\n0.731070 0.917776 0.746832 Li\n0.231070 0.417776 0.753168 Li\n0.720139 0.582500 0.913499 Li\n0.253920 0.080652 0.919635 Li\n0.735037 0.252042 0.000187 V\n0.236000 0.751934 0.166428 V\n0.737481 0.248684 0.166838 V\n0.237481 0.748684 0.333162 V\n0.736000 0.251934 0.333572 V\n0.235037 0.752042 0.499813 V\n0.735037 0.247958 0.500187 V\n0.236000 0.748066 0.666428 V\n0.737481 0.251316 0.666838 V\n0.237481 0.751316 0.833162 V\n0.736000 0.248066 0.833572 V\n0.235037 0.747958 0.999813 V\n0.732167 0.603337 0.081381 P\n0.238699 0.102811 0.085086 P\n0.737292 0.897545 0.248288 P\n0.237292 0.397545 0.251712 P\n0.738699 0.602811 0.414914 P\n0.232167 0.103337 0.418619 P\n0.732167 0.896663 0.581381 P\n0.238699 0.397189 0.585086 P\n0.737292 0.602455 0.748288 P\n0.237292 0.102455 0.751712 P\n0.738699 0.897189 0.914914 P\n0.232167 0.396663 0.918619 P\n0.730266 0.505174 0.013347 O\n0.238181 0.999395 0.018600 O\n0.461444 0.218312 0.084090 O\n0.011515 0.215785 0.083964 O\n0.958725 0.716822 0.082293 O\n0.508829 0.718216 0.082733 O\n0.734654 0.499836 0.147814 O\n0.238696 0.004735 0.153078 O\n0.739643 0.996015 0.180393 O\n0.232607 0.500618 0.185142 O\n0.463657 0.284691 0.250233 O\n0.013823 0.281905 0.251211 O\n0.513823 0.781905 0.248789 O\n0.963657 0.784691 0.249767 O\n0.732607 0.000618 0.314858 O\n0.239643 0.496015 0.319607 O\n0.738696 0.504735 0.346922 O\n0.234654 0.999836 0.352186 O\n0.008829 0.218216 0.417267 O\n0.458725 0.216822 0.417707 O\n0.511515 0.715785 0.416036 O\n0.961444 0.718312 0.415910 O\n0.738181 0.499395 0.481400 O\n0.230266 0.005174 0.486653 O\n0.730266 0.994826 0.513347 O\n0.238181 0.500605 0.518600 O\n0.461444 0.281688 0.584090 O\n0.011515 0.284215 0.583964 O\n0.958725 0.783178 0.582293 O\n0.508829 0.781784 0.582733 O\n0.734654 0.000164 0.647814 O\n0.238696 0.495265 0.653078 O\n0.739643 0.503985 0.680393 O\n0.232607 0.999382 0.685142 O\n0.463657 0.215309 0.750233 O\n0.013823 0.218095 0.751211 O\n0.513823 0.718095 0.748789 O\n0.963657 0.715309 0.749767 O\n0.732607 0.499382 0.814858 O\n0.239643 0.003985 0.819607 O\n0.738696 0.995265 0.846922 O\n0.234654 0.500164 0.852186 O\n0.008829 0.281784 0.917267 O\n0.458725 0.283178 0.917707 O\n0.511515 0.784215 0.916036 O\n0.961444 0.781688 0.915910 O\n0.738181 0.000605 0.981400 O\n0.230266 0.494826 0.986653 O\n",
"nsites": 84,
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"elements": [
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"V",
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],
"chemical_system": "Li-O-P-V",
"density": 3.4118013893081804,
"density_atomic": 0.09409277308985795,
"volume": 892.7359375388011,
"volume_molar": 6.400216044487175,
"formula_full": "Li12 V12 P12 O48",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
"energy": -655.46288234,
"energy_per_atom": -7.803129551666666,
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"energy_uncorrected": -602.08688234,
"band_gap": 2.865,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.313000Z",
"spacegroup": 33
},
{
"id": "mp-1111672",
"created_at": "2022-09-04T14:45:18.055965Z",
"structure_string": "K2 Li1 In1 Cl6\n1.0\n0.000000 5.115235 5.115235\n5.115235 0.000000 5.115235\n5.115235 5.115235 0.000000\nK Li In Cl\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 Li\n0.000000 0.000000 0.000000 In\n0.751796 0.248204 0.248204 Cl\n0.248204 0.248204 0.751795 Cl\n0.248204 0.751795 0.751795 Cl\n0.248204 0.751796 0.248204 Cl\n0.751796 0.248204 0.751796 Cl\n0.751796 0.751796 0.248204 Cl\n",
"nsites": 10,
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"elements": [
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"Li",
"In",
"Cl"
],
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"density_atomic": 0.03735710669581457,
"volume": 267.6866835921312,
"volume_molar": 16.120468881693963,
"formula_full": "K2 Li1 In1 Cl6",
"formula_reduced": "K2LiInCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.53068653,
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"spacegroup": 225
},
{
"id": "mp-757434",
"created_at": "2022-09-04T14:42:46.110327Z",
"structure_string": "Li1 Si6 Bi9 O26\n1.0\n4.854048 -8.407459 0.000000\n4.854048 8.407459 0.000000\n0.000000 0.000000 7.082451\nLi Si Bi O\n1 6 9 26\ndirect\n0.333333 0.666667 0.518879 Li\n0.030299 0.622523 0.252386 Si\n0.592224 0.969701 0.252386 Si\n0.377477 0.407776 0.252386 Si\n0.623763 0.601912 0.748323 Si\n0.398088 0.021851 0.748323 Si\n0.978149 0.376237 0.748323 Si\n0.988243 0.760262 0.733306 Bi\n0.333333 0.666667 0.977381 Bi\n0.239738 0.227981 0.733306 Bi\n0.224502 0.981476 0.236663 Bi\n0.772019 0.011757 0.733306 Bi\n0.756974 0.775498 0.236663 Bi\n0.666667 0.333333 0.001690 Bi\n0.666667 0.333333 0.489007 Bi\n0.018524 0.243026 0.236663 Bi\n0.065899 0.754370 0.421798 O\n0.098287 0.744098 0.066815 O\n0.127757 0.526986 0.265219 O\n0.324008 0.830593 0.741726 O\n0.169407 0.493414 0.741726 O\n0.399229 0.872243 0.265219 O\n0.000000 0.000000 0.187858 O\n0.000000 0.000000 0.691823 O\n0.255902 0.354189 0.066815 O\n0.245630 0.311528 0.421798 O\n0.506586 0.675992 0.741726 O\n0.473014 0.600771 0.265219 O\n0.645811 0.901713 0.066815 O\n0.688472 0.934101 0.421798 O\n0.329081 0.081484 0.926658 O\n0.353456 0.100450 0.566069 O\n0.527851 0.404664 0.759509 O\n0.502930 0.338995 0.244370 O\n0.752403 0.670919 0.926658 O\n0.746994 0.646544 0.566069 O\n0.595336 0.123187 0.759509 O\n0.836065 0.497070 0.244370 O\n0.661005 0.163935 0.244370 O\n0.876813 0.472149 0.759509 O\n0.899550 0.253006 0.566069 O\n0.918516 0.247597 0.926658 O\n",
"nsites": 42,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Li-O-Si",
"density": 7.101681519631339,
"density_atomic": 0.07265523160025047,
"volume": 578.0726187906778,
"volume_molar": 8.288653999664959,
"formula_full": "Li1 Si6 Bi9 O26",
"formula_reduced": "LiSi6Bi9O26",
"formula_anonymous": "AB6C9D26",
"energy": -297.84162626,
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"updated_at": "2021-11-28T01:35:51.670000Z",
"spacegroup": 143
},
{
"id": "mp-28064",
"created_at": "2022-09-04T14:45:38.716542Z",
"structure_string": "Sb2 S16 Cl6\n1.0\n8.583079 0.000000 0.000000\n-3.080174 8.934196 0.000000\n-3.551924 -2.731429 10.627345\nSb S Cl\n2 16 6\ndirect\n0.801883 0.059860 0.850294 Sb\n0.198117 0.940140 0.149706 Sb\n0.854141 0.507498 0.815696 S\n0.145859 0.492502 0.184304 S\n0.726474 0.425265 0.623810 S\n0.273526 0.574735 0.376190 S\n0.733925 0.211393 0.570697 S\n0.266075 0.788607 0.429303 S\n0.940717 0.235940 0.508857 S\n0.059283 0.764060 0.491143 S\n0.886765 0.344625 0.143372 S\n0.113235 0.655375 0.856628 S\n0.722003 0.464236 0.100072 S\n0.277997 0.535764 0.899928 S\n0.673229 0.532320 0.257390 S\n0.326771 0.467680 0.742610 S\n0.843056 0.758973 0.346629 S\n0.156944 0.241027 0.653371 S\n0.502948 0.042251 0.790122 Cl\n0.497052 0.957749 0.209878 Cl\n0.774735 0.902383 0.998598 Cl\n0.225265 0.097617 0.001402 Cl\n0.752462 0.854365 0.683371 Cl\n0.247538 0.145635 0.316629 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-S-Sb",
"density": 1.9750317780809739,
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"volume": 814.9357409123804,
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"formula_full": "Sb2 S16 Cl6",
"formula_reduced": "SbS8Cl3",
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"energy": -104.22932855000002,
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"spacegroup": 2
},
{
"id": "mp-559837",
"created_at": "2022-09-04T14:46:35.742049Z",
"structure_string": "Bi4 Te4 W2 O20\n1.0\n2.853861 6.343213 0.000000\n-2.853861 6.343213 0.000000\n0.000000 0.269808 12.478502\nBi Te W O\n4 4 2 20\ndirect\n0.332968 0.849096 0.456729 Bi\n0.849096 0.332968 0.956729 Bi\n0.150904 0.667032 0.043271 Bi\n0.667032 0.150904 0.543271 Bi\n0.076201 0.542310 0.359109 Te\n0.923799 0.457690 0.640891 Te\n0.542310 0.076201 0.859109 Te\n0.457690 0.923799 0.140891 Te\n0.176547 0.823453 0.750000 W\n0.823453 0.176547 0.250000 W\n0.470986 0.679429 0.061364 O\n0.679429 0.470986 0.561364 O\n0.908262 0.093257 0.098970 O\n0.998070 0.772420 0.244757 O\n0.783138 0.782611 0.451243 O\n0.001930 0.227580 0.755243 O\n0.091738 0.906743 0.901030 O\n0.093257 0.908262 0.598970 O\n0.216862 0.217389 0.548757 O\n0.772420 0.998070 0.744757 O\n0.265648 0.512599 0.743963 O\n0.734352 0.487401 0.256037 O\n0.529014 0.320571 0.938636 O\n0.782611 0.783138 0.951243 O\n0.227580 0.001930 0.255243 O\n0.487401 0.734352 0.756037 O\n0.217389 0.216862 0.048757 O\n0.906743 0.091738 0.401030 O\n0.320571 0.529014 0.438636 O\n0.512599 0.265648 0.243963 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Bi-O-Te-W",
"density": 7.475896245348414,
"density_atomic": 0.0664028461780757,
"volume": 451.78786342301595,
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"formula_full": "Bi4 Te4 W2 O20",
"formula_reduced": "Bi2Te2WO10",
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{
"id": "mp-759495",
"created_at": "2022-09-04T14:48:06.373014Z",
"structure_string": "Cr4 P12 O36\n1.0\n8.438619 0.000000 0.000000\n0.000000 8.562446 0.000000\n0.000000 0.000000 8.584552\nCr P O\n4 12 36\ndirect\n0.131494 0.855677 0.152939 Cr\n0.368506 0.144323 0.652939 Cr\n0.631494 0.644323 0.847061 Cr\n0.868506 0.355677 0.347061 Cr\n0.033188 0.322316 0.685535 P\n0.181559 0.484208 0.190360 P\n0.205849 0.810226 0.553428 P\n0.294151 0.189774 0.053428 P\n0.318441 0.515792 0.690360 P\n0.466812 0.677684 0.185535 P\n0.533188 0.177684 0.314465 P\n0.681559 0.015792 0.809640 P\n0.705849 0.689774 0.446572 P\n0.794151 0.310226 0.946572 P\n0.818441 0.984208 0.309640 P\n0.966812 0.822316 0.814465 P\n0.045599 0.778768 0.650957 O\n0.097129 0.624196 0.126086 O\n0.095085 0.873986 0.923498 O\n0.104315 0.398746 0.323602 O\n0.137271 0.189303 0.634720 O\n0.140696 0.468950 0.740903 O\n0.157005 0.845633 0.389953 O\n0.185334 0.083844 0.142286 O\n0.216912 0.362790 0.051311 O\n0.283088 0.637210 0.551311 O\n0.314666 0.916156 0.642286 O\n0.342995 0.154367 0.889953 O\n0.359304 0.531050 0.240903 O\n0.362729 0.810697 0.134720 O\n0.395685 0.601254 0.823602 O\n0.404915 0.126014 0.423498 O\n0.402871 0.375804 0.626086 O\n0.454401 0.221232 0.150957 O\n0.545599 0.721232 0.349043 O\n0.597129 0.875804 0.873914 O\n0.595085 0.626014 0.076502 O\n0.604315 0.101254 0.676398 O\n0.637271 0.310697 0.365280 O\n0.640696 0.031050 0.259097 O\n0.657005 0.654367 0.610047 O\n0.685334 0.416156 0.857714 O\n0.716912 0.137210 0.948689 O\n0.783088 0.862790 0.448689 O\n0.814666 0.583844 0.357714 O\n0.842995 0.345633 0.110047 O\n0.859304 0.968950 0.759097 O\n0.862729 0.689303 0.865280 O\n0.895685 0.898746 0.176398 O\n0.904915 0.373986 0.576502 O\n0.902871 0.124196 0.373914 O\n0.954401 0.278768 0.849043 O\n",
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"elements": [
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"volume": 620.2786890869683,
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"formula_full": "Cr4 P12 O36",
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{
"id": "mp-766967",
"created_at": "2022-09-04T14:43:58.895675Z",
"structure_string": "Li4 Mn6 Si12 O32\n1.0\n7.077739 0.000000 0.000000\n1.434182 9.756444 0.000000\n3.478173 1.502021 9.631921\nLi Mn Si O\n4 6 12 32\ndirect\n0.907620 0.885460 0.467459 Li\n0.829986 0.584165 0.818828 Li\n0.170014 0.415835 0.181172 Li\n0.092380 0.114540 0.532541 Li\n0.421683 0.859381 0.472790 Mn\n0.844216 0.883568 0.115111 Mn\n0.349010 0.874865 0.111322 Mn\n0.650990 0.125135 0.888678 Mn\n0.155784 0.116432 0.884889 Mn\n0.578317 0.140619 0.527210 Mn\n0.987902 0.863773 0.763726 Si\n0.548661 0.866129 0.767774 Si\n0.217687 0.680791 0.937779 Si\n0.257062 0.606557 0.355875 Si\n0.649421 0.594845 0.135144 Si\n0.805957 0.603141 0.374542 Si\n0.194043 0.396859 0.625458 Si\n0.350579 0.405155 0.864856 Si\n0.742938 0.393443 0.644125 Si\n0.782313 0.319209 0.062221 Si\n0.451339 0.133871 0.232226 Si\n0.012098 0.136227 0.236274 Si\n0.939564 0.979585 0.867953 O\n0.451067 0.978560 0.875199 O\n0.119589 0.916239 0.605468 O\n0.548891 0.927246 0.611592 O\n0.783415 0.806951 0.755589 O\n0.069891 0.713376 0.840400 O\n0.263454 0.770305 0.355726 O\n0.438614 0.721871 0.832898 O\n0.650064 0.757152 0.074787 O\n0.736494 0.766810 0.376320 O\n0.136476 0.761160 0.069812 O\n0.245980 0.509028 0.984672 O\n0.221514 0.451606 0.757284 O\n0.048289 0.559848 0.348210 O\n0.416548 0.554250 0.212663 O\n0.307820 0.502515 0.486102 O\n0.692180 0.497485 0.513898 O\n0.583452 0.445750 0.787337 O\n0.951711 0.440152 0.651790 O\n0.778486 0.548394 0.242716 O\n0.754020 0.490972 0.015328 O\n0.863524 0.238840 0.930188 O\n0.263506 0.233190 0.623680 O\n0.349936 0.242848 0.925213 O\n0.561386 0.278129 0.167102 O\n0.736546 0.229695 0.644274 O\n0.930109 0.286624 0.159600 O\n0.216585 0.193049 0.244411 O\n0.451109 0.072754 0.388408 O\n0.880411 0.083761 0.394532 O\n0.548933 0.021440 0.124801 O\n0.060436 0.020415 0.132047 O\n",
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],
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