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{
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{
"id": "mp-21231",
"created_at": "2022-09-04T14:44:17.593762Z",
"structure_string": "Fe1 Sn2 C6 N6\n1.0\n3.622035 -6.273548 0.000000\n3.622035 6.273548 0.000000\n0.000000 0.000000 5.564807\nFe Sn C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.443723 Sn\n0.333333 0.666667 0.556277 Sn\n0.242120 0.161985 0.809140 C\n0.838015 0.080135 0.809140 C\n0.919865 0.757880 0.809140 C\n0.080135 0.242120 0.190860 C\n0.757880 0.838015 0.190860 C\n0.161985 0.919865 0.190860 C\n0.730081 0.127315 0.695437 N\n0.397234 0.269919 0.695437 N\n0.872685 0.602766 0.695437 N\n0.269919 0.872685 0.304563 N\n0.127315 0.397234 0.304563 N\n0.602766 0.730081 0.304563 N\n",
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"formula_full": "Fe1 Sn2 C6 N6",
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{
"id": "mp-1517339",
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"structure_string": "Eu2 Ni1 Bi1 O6\n1.0\n-0.000000 -4.075596 -4.075596\n4.075596 0.000000 -4.075596\n4.075596 -4.075596 0.000000\nEu Ni Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.000000 0.000000 Bi\n0.744922 0.255078 0.255078 O\n0.255078 0.744922 0.744922 O\n0.744922 0.255078 0.744922 O\n0.255078 0.744922 0.255078 O\n0.744922 0.744922 0.255078 O\n0.255078 0.255078 0.744922 O\n",
"nsites": 10,
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"elements": [
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"Ni",
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],
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"density": 8.187680303872186,
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"volume": 135.39523415045463,
"volume_molar": 8.153691582871968,
"formula_full": "Eu2 Ni1 Bi1 O6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:28.990000Z",
"spacegroup": 225
},
{
"id": "mp-690567",
"created_at": "2022-09-04T14:47:20.559278Z",
"structure_string": "Ba2 La2 Mn2 Ru2 O12\n1.0\n5.777297 0.000000 0.000000\n0.000000 5.781976 0.000000\n0.000000 5.691950 8.111419\nBa La Mn Ru O\n2 2 2 2 12\ndirect\n0.748539 0.250559 0.249102 Ba\n0.251461 0.250559 0.749102 Ba\n0.239200 0.732705 0.249140 La\n0.760800 0.732705 0.749140 La\n0.252575 0.998433 0.497043 Mn\n0.747425 0.998433 0.997043 Mn\n0.250446 0.501598 0.999019 Ru\n0.749554 0.501598 0.499019 Ru\n0.240391 0.787184 0.759581 O\n0.980590 0.712347 0.541660 O\n0.992043 0.312495 0.962667 O\n0.007957 0.312495 0.462667 O\n0.019410 0.712347 0.041660 O\n0.759609 0.787184 0.259581 O\n0.748992 0.163707 0.739024 O\n0.513924 0.324316 0.959130 O\n0.526200 0.716656 0.543634 O\n0.473800 0.716656 0.043634 O\n0.486076 0.324316 0.459130 O\n0.251008 0.163707 0.239024 O\n",
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"elements": [
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],
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"density_atomic": 0.07381288512256114,
"volume": 270.9554025261497,
"volume_molar": 8.158657868474666,
"formula_full": "Ba2 La2 Mn2 Ru2 O12",
"formula_reduced": "BaLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -160.82909342,
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"spacegroup": 7
},
{
"id": "mp-754703",
"created_at": "2022-09-04T14:43:03.681824Z",
"structure_string": "Mn6 O11 F1\n1.0\n3.215900 4.336107 0.000000\n-3.215900 4.336107 0.000000\n0.000000 2.555849 6.493068\nMn O F\n6 11 1\ndirect\n0.330716 0.669284 0.000000 Mn\n0.004335 0.329622 0.832761 Mn\n0.312427 0.687573 0.500000 Mn\n0.016293 0.332611 0.324922 Mn\n0.667389 0.983707 0.675078 Mn\n0.670378 0.995665 0.167239 Mn\n0.305923 0.024746 0.834452 O\n0.562613 0.897283 0.465328 O\n0.234906 0.563394 0.794058 O\n0.897150 0.234635 0.129414 O\n0.765365 0.102850 0.870586 O\n0.436606 0.765094 0.205942 O\n0.102717 0.437387 0.534672 O\n0.023366 0.976634 0.500000 O\n0.694093 0.635256 0.835300 O\n0.364744 0.305907 0.164700 O\n0.975254 0.694077 0.165548 O\n0.635729 0.364271 0.500000 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "F-Mn-O",
"density": 4.8107360385560805,
"density_atomic": 0.09940083487473049,
"volume": 181.08499815604597,
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"formula_full": "Mn6 O11 F1",
"formula_reduced": "Mn6O11F",
"formula_anonymous": "AB6C11",
"energy": -144.74631207,
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"updated_at": "2021-11-28T01:36:04.574000Z",
"spacegroup": 5
},
{
"id": "mp-774662",
"created_at": "2022-09-04T14:48:26.258982Z",
"structure_string": "Li3 Mn5 Cr3 O16\n1.0\n2.920326 5.139518 0.000000\n-2.920326 5.139518 0.000000\n0.000000 3.337368 9.634035\nLi Mn Cr O\n3 5 3 16\ndirect\n0.686742 0.686742 0.432032 Li\n0.184697 0.184697 0.939053 Li\n0.317695 0.317695 0.562977 Li\n0.499883 0.499883 0.001614 Mn\n0.750921 0.250506 0.247179 Mn\n0.249852 0.750268 0.750292 Mn\n0.250506 0.750921 0.247179 Mn\n0.750268 0.249852 0.750292 Mn\n0.251581 0.251581 0.246859 Cr\n0.000542 0.000542 0.498707 Cr\n0.750431 0.750431 0.751568 Cr\n0.609776 0.168144 0.128503 O\n0.168144 0.609776 0.128503 O\n0.614177 0.614177 0.645640 O\n0.114190 0.114190 0.143754 O\n0.344824 0.888835 0.364155 O\n0.395967 0.395967 0.868212 O\n0.888835 0.344824 0.364155 O\n0.895727 0.895727 0.361732 O\n0.105796 0.105796 0.636723 O\n0.602128 0.602128 0.131040 O\n0.116764 0.653601 0.634497 O\n0.888872 0.888872 0.851698 O\n0.653601 0.116764 0.634497 O\n0.387266 0.387266 0.353504 O\n0.840185 0.385286 0.870815 O\n0.385286 0.840185 0.870815 O\n",
"nsites": 27,
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"elements": [
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"Cr",
"O"
],
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"density": 4.062362204667703,
"density_atomic": 0.09336236023086934,
"volume": 289.19577368474364,
"volume_molar": 6.450287616024556,
"formula_full": "Li3 Mn5 Cr3 O16",
"formula_reduced": "Li3Mn5Cr3O16",
"formula_anonymous": "A3B3C5D16",
"energy": -217.11996563,
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"updated_at": "2021-11-28T01:39:32.992000Z",
"spacegroup": 8
},
{
"id": "mp-1173086",
"created_at": "2022-09-04T14:42:01.156510Z",
"structure_string": "Nb14 Sb7\n1.0\n3.081476 0.001587 -1.166400\n-5.499664 28.491351 18.048215\n0.086655 -0.086684 4.895317\nNb Sb\n14 7\ndirect\n0.055257 0.863447 0.065115 Nb\n0.866412 0.765748 0.374138 Nb\n0.073735 0.721432 0.096786 Nb\n0.241729 0.959793 0.765900 Nb\n0.082661 0.578890 0.112671 Nb\n0.075508 0.435423 0.103585 Nb\n0.864641 0.334368 0.388267 Nb\n0.880207 0.621724 0.408266 Nb\n0.061023 0.291865 0.078741 Nb\n0.879639 0.477862 0.413481 Nb\n0.050269 0.147696 0.066918 Nb\n0.046500 0.004382 0.060975 Nb\n0.851119 0.191518 0.362052 Nb\n0.847367 0.048219 0.357859 Nb\n0.436970 0.916392 0.458674 Sb\n0.669713 0.808990 0.676598 Sb\n0.683720 0.665574 0.708770 Sb\n0.685812 0.522063 0.717544 Sb\n0.671173 0.378071 0.696334 Sb\n0.656490 0.234352 0.672631 Sb\n0.653391 0.091715 0.664694 Sb\n",
"nsites": 21,
"nelements": 2,
"elements": [
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],
"chemical_system": "Nb-Sb",
"density": 8.181580421211107,
"density_atomic": 0.048057535023082264,
"volume": 436.9762200644207,
"volume_molar": 12.531106219050846,
"formula_full": "Nb14 Sb7",
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"energy": -168.87296018,
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"updated_at": "2021-11-28T01:35:35.181000Z",
"spacegroup": 8
},
{
"id": "mp-1516561",
"created_at": "2022-09-04T14:40:33.870461Z",
"structure_string": "Ba4 Dy4 Nb4 Sn4 O24\n1.0\n8.434975 0.000000 0.000000\n0.000000 8.433000 0.000000\n0.000000 0.000000 8.475212\nBa Dy Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.745271 0.750109 0.754820 Dy\n0.254729 0.249891 0.754820 Dy\n0.254729 0.750109 0.245180 Dy\n0.745271 0.249891 0.245180 Dy\n0.250371 0.253478 0.246043 Nb\n0.749629 0.746522 0.246043 Nb\n0.749629 0.253478 0.753957 Nb\n0.250371 0.746522 0.753957 Nb\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.014350 0.223179 0.275126 O\n0.985650 0.776821 0.275126 O\n0.985650 0.223179 0.724874 O\n0.014350 0.776821 0.724874 O\n0.283070 0.015251 0.208430 O\n0.283070 0.984749 0.791570 O\n0.716930 0.984749 0.208430 O\n0.716930 0.015251 0.791570 O\n0.208529 0.284919 0.013336 O\n0.791471 0.284919 0.986664 O\n0.208529 0.715081 0.986664 O\n0.791471 0.715081 0.013336 O\n0.485516 0.289868 0.210708 O\n0.514484 0.710132 0.210708 O\n0.514484 0.289868 0.789292 O\n0.485516 0.710132 0.789292 O\n0.229945 0.486527 0.283391 O\n0.229945 0.513473 0.716609 O\n0.770055 0.513473 0.283391 O\n0.770055 0.486527 0.716609 O\n0.285974 0.217276 0.484999 O\n0.714026 0.217276 0.515000 O\n0.285974 0.782724 0.515000 O\n0.714026 0.782724 0.484999 O\n",
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"density": 6.692615082253138,
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"formula_full": "Ba4 Dy4 Nb4 Sn4 O24",
"formula_reduced": "BaDyNbSnO6",
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"energy": -321.6662893199999,
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{
"id": "mp-1518645",
"created_at": "2022-09-04T14:47:16.307086Z",
"structure_string": "Na1 Zr1 Sn1 W1 O6\n1.0\n0.000000 -4.087201 -4.087201\n4.087201 0.000000 -4.087201\n4.087201 -4.087201 0.000000\nNa Zr Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742394 0.257606 0.257606 O\n0.257606 0.742394 0.742394 O\n0.742394 0.257606 0.742394 O\n0.257606 0.742394 0.257606 O\n0.742394 0.742394 0.257606 O\n0.257606 0.257606 0.742394 O\n",
"nsites": 10,
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"elements": [
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"density": 6.235271897772074,
"density_atomic": 0.07323050288979757,
"volume": 136.5551185009436,
"volume_molar": 8.223541451111625,
"formula_full": "Na1 Zr1 Sn1 W1 O6",
"formula_reduced": "NaZrSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.41799374,
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"spacegroup": 216
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{
"id": "mp-1203202",
"created_at": "2022-09-04T14:39:46.136660Z",
"structure_string": "Ru6 C18 Se4 O18\n1.0\n7.049511 0.000000 0.000000\n3.506168 9.158180 0.000000\n1.203739 1.442156 13.762432\nRu C Se O\n6 18 4 18\ndirect\n0.584302 0.696253 0.656748 Ru\n0.415698 0.303747 0.343252 Ru\n0.659343 0.767232 0.842618 Ru\n0.340657 0.232768 0.157382 Ru\n0.712825 0.399060 0.755184 Ru\n0.287175 0.600940 0.244816 Ru\n0.690187 0.592355 0.545852 C\n0.309813 0.407645 0.454148 C\n0.634485 0.873771 0.614862 C\n0.365515 0.126229 0.385138 C\n0.312041 0.773463 0.614344 C\n0.687959 0.226537 0.385656 C\n0.830548 0.883666 0.819979 C\n0.169452 0.116334 0.180021 C\n0.739800 0.688798 0.969947 C\n0.260200 0.311202 0.030053 C\n0.427445 0.930883 0.879068 C\n0.572555 0.069117 0.120932 C\n0.517852 0.311330 0.734534 C\n0.482148 0.688670 0.265466 C\n0.919129 0.269936 0.675059 C\n0.080871 0.730064 0.324941 C\n0.795268 0.288509 0.875129 C\n0.204732 0.711491 0.124871 C\n0.444236 0.617423 0.821132 Se\n0.555764 0.382577 0.178868 Se\n0.911502 0.569987 0.748665 Se\n0.088498 0.430013 0.251335 Se\n0.755743 0.533778 0.476232 O\n0.244257 0.466222 0.523768 O\n0.663895 0.981379 0.585461 O\n0.336105 0.018621 0.414539 O\n0.147062 0.819439 0.588122 O\n0.852938 0.180561 0.411878 O\n0.936760 0.951973 0.806520 O\n0.063240 0.048027 0.193480 O\n0.787616 0.636407 0.047979 O\n0.212384 0.363593 0.952021 O\n0.290864 0.030329 0.903021 O\n0.709136 0.969671 0.096979 O\n0.402377 0.255269 0.724020 O\n0.597623 0.744731 0.275980 O\n0.044495 0.192407 0.627410 O\n0.955505 0.807593 0.372590 O\n0.838640 0.225109 0.951218 O\n0.161360 0.774891 0.048782 O\n",
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"formula_full": "Ru6 C18 Se4 O18",
"formula_reduced": "Ru3C9Se2O9",
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},
{
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{
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{
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"structure_string": "Ca8 Ti3 Mn5 O20\n1.0\n7.858627 0.002023 0.039726\n-0.000663 7.941472 0.005951\n0.047227 -0.001245 8.047930\nCa Ti Mn O\n8 3 5 20\ndirect\n0.247582 0.277610 0.257185 Ca\n0.218936 0.304706 0.706480 Ca\n0.234748 0.733509 0.284682 Ca\n0.252702 0.714293 0.830056 Ca\n0.733923 0.254656 0.260129 Ca\n0.702241 0.298621 0.704212 Ca\n0.755474 0.749756 0.309651 Ca\n0.766295 0.698819 0.784847 Ca\n0.001396 0.012303 0.969002 Ti\n0.992656 0.006597 0.522813 Ti\n0.551374 0.994658 0.983331 Ti\n0.990636 0.477666 0.019585 Mn\n0.985158 0.512074 0.506474 Mn\n0.493005 0.016839 0.495521 Mn\n0.489969 0.484702 0.005793 Mn\n0.483475 0.525718 0.505881 Mn\n0.994107 0.932336 0.753642 O\n0.927664 0.475949 0.251750 O\n0.027273 0.548779 0.785685 O\n0.780732 0.974753 0.055016 O\n0.540104 0.041500 0.762700 O\n0.438619 0.487214 0.759163 O\n0.164152 0.888475 0.055908 O\n0.216017 0.054683 0.449340 O\n0.239950 0.522517 0.074447 O\n0.245143 0.485721 0.461197 O\n0.774677 0.016880 0.418209 O\n0.744344 0.458546 0.964847 O\n0.725628 0.555386 0.549939 O\n0.068345 0.225663 0.990941 O\n0.961578 0.246144 0.582197 O\n0.003639 0.777527 0.452183 O\n0.482660 0.182058 0.101718 O\n0.525279 0.280212 0.460595 O\n0.508479 0.768833 0.999569 O\n0.482041 0.764298 0.425312 O\n",
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}