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{
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{
"id": "mp-1079564",
"created_at": "2022-09-04T14:47:07.237562Z",
"structure_string": "Eu1 Cu4 P3\n1.0\n4.028090 0.000000 0.000000\n0.000000 4.028090 0.000000\n0.000000 0.000000 7.487794\nEu Cu P\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.824957 Cu\n0.500000 0.000000 0.824957 Cu\n0.000000 0.500000 0.175043 Cu\n0.500000 0.000000 0.175043 Cu\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.652215 P\n0.500000 0.500000 0.347785 P\n",
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{
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"structure_string": "Li5 Sb1 O5\n1.0\n2.033942 4.913917 0.000000\n-2.033942 4.913917 0.000000\n0.000000 1.902856 5.562911\nLi Sb O\n5 1 5\ndirect\n0.711344 0.711344 0.658300 Li\n0.000000 0.000000 0.500000 Li\n0.311406 0.311406 0.860757 Li\n0.688594 0.688594 0.139243 Li\n0.288656 0.288656 0.341700 Li\n0.000000 0.000000 0.000000 Sb\n0.856099 0.856099 0.826243 O\n0.500000 0.500000 0.000000 O\n0.156854 0.156854 0.682925 O\n0.843146 0.843146 0.317075 O\n0.143901 0.143901 0.173757 O\n",
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"formula_full": "Li5 Sb1 O5",
"formula_reduced": "Li5SbO5",
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},
{
"id": "mp-1096906",
"created_at": "2022-09-04T14:47:05.557716Z",
"structure_string": "Cr16 N32\n1.0\n-0.010174 -0.007524 8.267775\n-12.353155 0.077076 2.022710\n-3.544241 -11.834050 2.022710\nCr N\n16 32\ndirect\n0.302255 0.600765 0.374903 Cr\n0.302255 0.374903 0.600765 Cr\n0.697745 0.399235 0.625097 Cr\n0.697745 0.625097 0.399235 Cr\n0.097402 0.761448 0.534358 Cr\n0.097402 0.534358 0.761448 Cr\n0.902598 0.238552 0.465642 Cr\n0.902598 0.465642 0.238552 Cr\n0.623925 0.362512 0.138302 Cr\n0.623925 0.138302 0.362512 Cr\n0.376075 0.637488 0.861698 Cr\n0.376075 0.861698 0.637488 Cr\n0.272532 0.542783 0.135589 Cr\n0.272532 0.135589 0.542783 Cr\n0.727468 0.457217 0.864411 Cr\n0.727468 0.864411 0.457217 Cr\n0.175475 0.703889 0.425112 N\n0.175475 0.425112 0.703889 N\n0.824525 0.296111 0.574888 N\n0.824525 0.574888 0.296111 N\n0.275920 0.608470 0.238348 N\n0.275920 0.238348 0.608470 N\n0.724080 0.391530 0.761652 N\n0.724080 0.761652 0.391530 N\n0.919552 0.852185 0.498975 N\n0.919552 0.498975 0.852185 N\n0.080448 0.147815 0.501025 N\n0.080448 0.501025 0.147815 N\n0.500000 0.627872 0.372128 N\n0.500000 0.372128 0.627872 N\n0.425214 0.429276 0.154517 N\n0.425214 0.154517 0.429276 N\n0.574786 0.570724 0.845483 N\n0.574786 0.845483 0.570724 N\n0.249000 0.826987 0.559822 N\n0.249000 0.559822 0.826987 N\n0.751000 0.173013 0.440178 N\n0.751000 0.440178 0.173013 N\n0.277399 0.471216 0.471216 N\n0.722601 0.528784 0.528784 N\n0.679132 0.368378 0.997481 N\n0.679132 0.997481 0.368378 N\n0.320868 0.631622 0.002519 N\n0.320868 0.002519 0.631622 N\n0.052149 0.653955 0.653955 N\n0.947851 0.346045 0.346045 N\n0.638739 0.226123 0.226123 N\n0.361261 0.773877 0.773877 N\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.7560461260337188,
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"volume": 1210.527659650613,
"volume_molar": 15.187433250602842,
"formula_full": "Cr16 N32",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -425.20330872,
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"spacegroup": 12
},
{
"id": "mp-19109",
"created_at": "2022-09-04T14:47:01.308332Z",
"structure_string": "Fe3 P3 O12\n1.0\n2.600097 -4.503499 0.000000\n2.600097 4.503499 0.000000\n0.000000 0.000000 11.548674\nFe P O\n3 3 12\ndirect\n0.533982 0.533982 0.000000 Fe\n0.000000 0.466018 0.666667 Fe\n0.466018 0.000000 0.333333 Fe\n0.533975 0.533975 0.500000 P\n0.000000 0.466025 0.166667 P\n0.466025 0.000000 0.833333 P\n0.250469 0.416603 0.119956 O\n0.583397 0.833867 0.453290 O\n0.166133 0.749531 0.786623 O\n0.833867 0.583397 0.546710 O\n0.749531 0.166133 0.213377 O\n0.416603 0.250469 0.880044 O\n0.419105 0.303298 0.400814 O\n0.696702 0.115807 0.734147 O\n0.884193 0.580895 0.067480 O\n0.115807 0.696702 0.265853 O\n0.580895 0.884193 0.932520 O\n0.303298 0.419105 0.599186 O\n",
"nsites": 18,
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"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.7779029827104664,
"density_atomic": 0.06655347959641449,
"volume": 270.4591872454064,
"volume_molar": 9.048573863483522,
"formula_full": "Fe3 P3 O12",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -142.91825938,
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"updated_at": "2021-11-28T01:37:53.840000Z",
"spacegroup": 152
},
{
"id": "mp-21688",
"created_at": "2022-09-04T14:47:01.580351Z",
"structure_string": "Fe21 S24\n1.0\n3.322411 -5.754584 0.000000\n3.322411 5.754584 0.000000\n0.000000 0.000000 15.774363\nFe S\n21 24\ndirect\n0.479365 0.472454 0.179676 Fe\n0.527546 0.006912 0.513010 Fe\n0.993088 0.520635 0.846343 Fe\n0.432732 0.962957 0.162409 Fe\n0.037043 0.469774 0.495743 Fe\n0.530226 0.567268 0.829076 Fe\n0.012495 0.962165 0.162205 Fe\n0.037835 0.050330 0.495538 Fe\n0.949670 0.987505 0.828872 Fe\n0.010129 0.541716 0.153835 Fe\n0.458284 0.468413 0.487169 Fe\n0.531587 0.989871 0.820502 Fe\n0.527372 0.002155 0.334398 Fe\n0.997845 0.525217 0.667732 Fe\n0.474783 0.472628 0.001065 Fe\n0.952038 0.000034 0.324962 Fe\n0.999966 0.952003 0.658295 Fe\n0.047997 0.047962 0.991629 Fe\n0.955294 0.430264 0.319716 Fe\n0.569736 0.525030 0.653049 Fe\n0.474970 0.044706 0.986383 Fe\n0.164357 0.330181 0.090569 S\n0.669819 0.834176 0.423902 S\n0.165824 0.835643 0.757236 S\n0.159464 0.834486 0.066030 S\n0.165514 0.324978 0.399363 S\n0.675022 0.840536 0.732696 S\n0.645252 0.326258 0.088842 S\n0.673742 0.318994 0.422176 S\n0.681006 0.354748 0.755509 S\n0.642647 0.803981 0.088663 S\n0.196019 0.838666 0.421996 S\n0.161334 0.357353 0.755330 S\n0.317229 0.143429 0.254650 S\n0.856571 0.173800 0.587983 S\n0.826200 0.682771 0.921317 S\n0.313858 0.649495 0.248190 S\n0.350505 0.664363 0.581523 S\n0.335637 0.686142 0.914856 S\n0.818795 0.647354 0.251611 S\n0.352646 0.171441 0.584944 S\n0.828559 0.181205 0.918277 S\n0.806104 0.139714 0.228944 S\n0.860286 0.666390 0.562277 S\n0.333610 0.193896 0.895610 S\n",
"nsites": 45,
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"elements": [
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"S"
],
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"density": 5.3470889593151485,
"density_atomic": 0.0746042206098659,
"volume": 603.1830321681432,
"volume_molar": 8.07211805280037,
"formula_full": "Fe21 S24",
"formula_reduced": "Fe7S8",
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"energy": -304.6074903,
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"updated_at": "2021-11-28T01:37:53.842000Z",
"spacegroup": 144
},
{
"id": "mp-1177783",
"created_at": "2022-09-04T14:47:04.909718Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n-5.006951 0.000000 0.000000\n2.497896 4.346678 0.000000\n-0.697727 -1.348872 -38.360961\nLi Mn Cr O\n32 11 5 48\ndirect\n0.821263 0.914875 0.750000 Li\n0.502542 0.002815 0.000102 Li\n0.504237 0.939725 0.812463 Li\n0.497809 0.871346 0.624952 Li\n0.497381 0.815286 0.437470 Li\n0.496589 0.749345 0.249848 Li\n0.499834 0.687477 0.062510 Li\n0.175473 0.967049 0.875218 Li\n0.504104 0.627101 0.875042 Li\n0.180850 0.839309 0.500197 Li\n0.179288 0.715480 0.125089 Li\n0.497787 0.564360 0.687427 Li\n0.495570 0.495491 0.500222 Li\n0.180133 0.585360 0.749969 Li\n0.175955 0.464610 0.375028 Li\n0.827239 0.789542 0.374807 Li\n0.822682 0.662194 0.000181 Li\n0.174806 0.335502 0.000011 Li\n0.176606 0.214817 0.625023 Li\n0.825840 0.538694 0.624824 Li\n0.824811 0.411905 0.249896 Li\n0.499935 0.437499 0.312434 Li\n0.819157 0.280942 0.874907 Li\n0.823007 0.164187 0.500242 Li\n0.495864 0.372471 0.125021 Li\n0.824290 0.037277 0.124953 Li\n0.502851 0.312691 0.937525 Li\n0.497343 0.247866 0.750014 Li\n0.499872 0.187437 0.562559 Li\n0.497814 0.121101 0.374951 Li\n0.497454 0.061229 0.187475 Li\n0.179326 0.088706 0.249836 Li\n0.834567 0.980458 0.937679 Mn\n0.834376 0.854684 0.562507 Mn\n0.166334 0.895370 0.687463 Mn\n0.165954 0.770395 0.312439 Mn\n0.165726 0.520461 0.562531 Mn\n0.164517 0.394432 0.187548 Mn\n0.167519 0.271029 0.812417 Mn\n0.834588 0.354795 0.062607 Mn\n0.834665 0.104850 0.312439 Mn\n0.166364 0.144711 0.437315 Mn\n0.165587 0.020533 0.062590 Mn\n0.169079 0.643192 0.937708 Cr\n0.830063 0.730532 0.187518 Cr\n0.839583 0.606304 0.812422 Cr\n0.831771 0.483806 0.437415 Cr\n0.831226 0.233309 0.687506 Cr\n0.858638 0.911792 0.659536 O\n0.858163 0.952142 0.840637 O\n0.493807 0.923587 0.716291 O\n0.500827 0.804235 0.340721 O\n0.504559 0.950051 0.908895 O\n0.499621 0.820263 0.534089 O\n0.498014 0.694230 0.158897 O\n0.499603 0.681064 0.966047 O\n0.500730 0.553912 0.590978 O\n0.137577 0.926217 0.784533 O\n0.498658 0.568802 0.783937 O\n0.148318 0.810714 0.409032 O\n0.141924 0.678396 0.034643 O\n0.140251 0.961072 0.965623 O\n0.143324 0.839623 0.590480 O\n0.146324 0.712896 0.215690 O\n0.857794 0.786461 0.284412 O\n0.859610 0.818256 0.465314 O\n0.858279 0.696939 0.090527 O\n0.147066 0.558826 0.659127 O\n0.142105 0.428321 0.284568 O\n0.138743 0.585864 0.840489 O\n0.141018 0.461602 0.465401 O\n0.142588 0.339047 0.090423 O\n0.856727 0.663022 0.909503 O\n0.857686 0.536305 0.534495 O\n0.858713 0.410921 0.159483 O\n0.859382 0.567379 0.715332 O\n0.857995 0.446943 0.340309 O\n0.139503 0.306660 0.909752 O\n0.141816 0.178178 0.534600 O\n0.142236 0.212360 0.715220 O\n0.858023 0.281817 0.784151 O\n0.859189 0.161986 0.409479 O\n0.857431 0.036100 0.034695 O\n0.852218 0.315564 0.965909 O\n0.857537 0.196817 0.590548 O\n0.495382 0.425299 0.216275 O\n0.859676 0.071491 0.215421 O\n0.502861 0.443452 0.409112 O\n0.499281 0.320575 0.034206 O\n0.500168 0.306312 0.840918 O\n0.493070 0.173428 0.466363 O\n0.500739 0.054773 0.090900 O\n0.502453 0.193753 0.659272 O\n0.499799 0.070754 0.284075 O\n0.147868 0.059928 0.159174 O\n0.143081 0.089322 0.340218 O\n",
"nsites": 96,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6883154477454596,
"density_atomic": 0.11498758274709472,
"volume": 834.8727550099363,
"volume_molar": 5.23720963266545,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -659.44773771,
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"updated_at": "2021-11-28T01:37:53.844000Z",
"spacegroup": 1
},
{
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{
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{
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