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{
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{
"id": "mp-1245447",
"created_at": "2022-09-04T14:40:24.213073Z",
"structure_string": "Ca6 Sc4 N8\n1.0\n6.908189 0.017562 0.027093\n-5.230391 6.683809 0.000000\n-0.069176 -0.054133 6.173113\nCa Sc N\n6 4 8\ndirect\n0.225122 0.983398 0.985204 Ca\n0.774878 0.758276 0.514796 Ca\n0.774878 0.016602 0.014796 Ca\n0.225122 0.241724 0.485204 Ca\n0.000000 0.603941 0.750000 Ca\n0.000000 0.396059 0.250000 Ca\n0.620635 0.186190 0.606090 Sc\n0.379365 0.565556 0.893910 Sc\n0.379365 0.813810 0.393910 Sc\n0.620635 0.434444 0.106090 Sc\n0.240457 0.953419 0.568570 N\n0.759543 0.712962 0.931430 N\n0.759543 0.046581 0.431430 N\n0.240457 0.287038 0.068570 N\n0.705476 0.268823 0.935560 N\n0.294524 0.563346 0.564440 N\n0.294524 0.731177 0.064440 N\n0.705476 0.436654 0.435560 N\n",
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"elements": [
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"volume": 285.618480128933,
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"formula_full": "Ca6 Sc4 N8",
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"spacegroup": 15
},
{
"id": "mp-1225511",
"created_at": "2022-09-04T14:40:24.209628Z",
"structure_string": "Eu2 Ni3 Sb4\n1.0\n4.370991 0.000000 0.000000\n0.000000 4.370991 0.000000\n0.000000 0.000000 10.570543\nEu Ni Sb\n2 3 4\ndirect\n0.500000 0.000000 0.754636 Eu\n0.000000 0.500000 0.245364 Eu\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.894899 Sb\n0.500000 0.000000 0.382160 Sb\n0.500000 0.000000 0.105101 Sb\n0.000000 0.500000 0.617840 Sb\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.044564125405246596,
"volume": 201.95616806473706,
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"formula_full": "Eu2 Ni3 Sb4",
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"energy": -60.43098207,
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"updated_at": "2021-11-28T01:34:54.090000Z",
"spacegroup": 115
},
{
"id": "mp-1215476",
"created_at": "2022-09-04T14:40:24.208265Z",
"structure_string": "Zn1 Hg1 Te2\n1.0\n7.529097 -2.275042 0.000000\n7.529097 2.275042 0.000000\n6.841656 0.000000 3.880061\nZn Hg Te\n1 1 2\ndirect\n0.499562 0.499562 0.499562 Zn\n0.000947 0.000947 0.000947 Hg\n0.129996 0.129996 0.129996 Te\n0.619495 0.619495 0.619495 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Hg-Te-Zn",
"density": 6.511061705811904,
"density_atomic": 0.03009255973476182,
"volume": 132.9232220607457,
"volume_molar": 20.012058838063698,
"formula_full": "Zn1 Hg1 Te2",
"formula_reduced": "ZnHgTe2",
"formula_anonymous": "ABC2",
"energy": -9.86095649,
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"energy_uncorrected": -9.01695649,
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"updated_at": "2021-11-28T01:34:49.882000Z",
"spacegroup": 160
},
{
"id": "mp-1245247",
"created_at": "2022-09-04T14:40:24.206282Z",
"structure_string": "Cr32 O48\n1.0\n10.109472 -0.103210 -0.386977\n-0.110463 9.593091 0.041097\n-0.391208 0.033533 9.702881\nCr O\n32 48\ndirect\n0.625768 0.525695 0.440800 Cr\n0.589784 0.164374 0.501794 Cr\n0.727154 0.135509 0.867374 Cr\n0.330949 0.948811 0.483147 Cr\n0.569903 0.372025 0.162956 Cr\n0.716332 0.089772 0.155923 Cr\n0.417059 0.900405 0.847211 Cr\n0.925748 0.713012 0.489908 Cr\n0.383197 0.664259 0.667073 Cr\n0.639353 0.706139 0.934832 Cr\n0.866017 0.617004 0.756031 Cr\n0.067369 0.354671 0.294784 Cr\n0.693172 0.827412 0.292435 Cr\n0.830471 0.525298 0.128610 Cr\n0.897071 0.818456 0.002318 Cr\n0.826786 0.286392 0.654749 Cr\n0.655681 0.902608 0.661088 Cr\n0.074698 0.355402 0.833746 Cr\n0.896967 0.008996 0.485654 Cr\n0.339892 0.571767 0.966223 Cr\n0.407541 0.852122 0.146584 Cr\n0.124420 0.861460 0.733424 Cr\n0.012733 0.082841 0.955235 Cr\n0.801327 0.300703 0.354859 Cr\n0.545930 0.363690 0.886808 Cr\n0.339526 0.397084 0.614505 Cr\n0.100515 0.625747 0.090990 Cr\n0.150618 0.144303 0.612312 Cr\n0.273351 0.173654 0.063449 Cr\n0.369850 0.603723 0.359439 Cr\n0.113661 0.945606 0.271070 Cr\n0.327400 0.282059 0.352563 Cr\n0.178725 0.340818 0.676007 O\n0.279644 0.990632 0.678438 O\n0.925840 0.610982 0.971025 O\n0.828777 0.015566 0.009739 O\n0.896448 0.303169 0.186804 O\n0.823070 0.990465 0.291758 O\n0.044131 0.895064 0.901280 O\n0.756604 0.728099 0.118890 O\n0.753931 0.085537 0.597775 O\n0.019398 0.015647 0.652604 O\n0.033959 0.799518 0.156721 O\n0.199385 0.129497 0.421520 O\n0.628514 0.205089 0.293784 O\n0.117482 0.076127 0.125421 O\n0.311500 0.749208 0.497879 O\n0.162608 0.502118 0.946814 O\n0.471997 0.745870 0.992383 O\n0.036929 0.871585 0.432846 O\n0.549210 0.695577 0.338725 O\n0.664520 0.295913 0.758532 O\n0.948590 0.240131 0.483760 O\n0.641459 0.226424 0.016430 O\n0.235317 0.437336 0.421573 O\n0.912054 0.209421 0.832582 O\n0.782444 0.839631 0.496601 O\n0.465398 0.431862 0.306658 O\n0.008310 0.709019 0.670973 O\n0.277553 0.743871 0.813006 O\n0.167157 0.187646 0.895528 O\n0.462993 0.540466 0.542147 O\n0.523661 0.971875 0.511030 O\n0.579795 0.012676 0.806738 O\n0.775425 0.789424 0.823219 O\n0.358581 0.996356 0.007321 O\n0.585318 0.941343 0.173211 O\n0.292982 0.662109 0.155964 O\n0.411539 0.492954 0.793335 O\n0.413414 0.356692 0.027120 O\n0.309586 0.942291 0.282785 O\n0.215205 0.320565 0.186658 O\n0.722356 0.469344 0.277425 O\n0.005845 0.540580 0.242198 O\n0.636552 0.507491 0.006215 O\n0.694350 0.340696 0.507918 O\n0.535030 0.761997 0.741552 O\n0.787678 0.589210 0.557653 O\n0.932711 0.442432 0.729562 O\n0.422586 0.245974 0.529805 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.29857419923411,
"density_atomic": 0.08515873010413144,
"volume": 939.4221814037928,
"volume_molar": 7.071665761849869,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -706.0869142199999,
"energy_per_atom": -8.826086427749999,
"energy_above_hull": null,
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"energy_uncorrected": -609.14291422,
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"updated_at": "2021-11-28T01:34:54.170000Z",
"spacegroup": 1
},
{
"id": "mp-1072259",
"created_at": "2022-09-04T14:40:24.204194Z",
"structure_string": "Lu2 Sn4\n1.0\n2.191499 -8.063773 0.000000\n2.191499 8.063773 0.000000\n0.000000 0.000000 4.336309\nLu Sn\n2 4\ndirect\n0.901325 0.098675 0.750000 Lu\n0.098675 0.901325 0.250000 Lu\n0.565093 0.434907 0.750000 Sn\n0.434907 0.565093 0.250000 Sn\n0.250491 0.749509 0.750000 Sn\n0.749509 0.250491 0.250000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Lu-Sn",
"density": 8.936228626180029,
"density_atomic": 0.039149071141181664,
"volume": 153.26034118057234,
"volume_molar": 15.38258912525052,
"formula_full": "Lu2 Sn4",
"formula_reduced": "LuSn2",
"formula_anonymous": "AB2",
"energy": -28.08568969,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:56.752000Z",
"spacegroup": 63
},
{
"id": "mp-1100836",
"created_at": "2022-09-04T14:40:24.203797Z",
"structure_string": "Yb2 B2 O6\n1.0\n4.877904 -0.732769 0.000000\n-3.050621 3.859577 0.000000\n0.000000 0.000000 7.911120\nYb B O\n2 2 6\ndirect\n0.022412 0.021981 0.000062 Yb\n0.022412 0.021981 0.499938 Yb\n0.297674 0.748440 0.750000 B\n0.753819 0.303268 0.250000 B\n0.147722 0.892139 0.750000 O\n0.385071 0.663778 0.606508 O\n0.385071 0.663778 0.893492 O\n0.662082 0.383076 0.106411 O\n0.662082 0.383076 0.393589 O\n0.911656 0.167482 0.250000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.866346762663069,
"density_atomic": 0.07618737947755676,
"volume": 131.25533478869417,
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"formula_full": "Yb2 B2 O6",
"formula_reduced": "YbBO3",
"formula_anonymous": "ABC3",
"energy": -75.57534623,
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"spacegroup": 11
},
{
"id": "mp-554151",
"created_at": "2022-09-04T14:40:24.201908Z",
"structure_string": "Si4 O8\n1.0\n-4.395674 4.395674 2.510795\n4.395674 -4.395674 2.510795\n4.395674 4.395674 -2.510795\nSi O\n4 8\ndirect\n0.591752 0.093867 0.147967 Si\n0.906133 0.054100 0.497885 Si\n0.556216 0.408248 0.502115 Si\n0.945900 0.443784 0.852033 Si\n0.242497 0.811695 0.977196 O\n0.734698 0.757503 0.569198 O\n0.188305 0.165501 0.430802 O\n0.666519 0.365589 0.707606 O\n0.657983 0.958913 0.292394 O\n0.634411 0.342017 0.300930 O\n0.834499 0.265302 0.022804 O\n0.041087 0.333481 0.699070 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.0565908355936617,
"density_atomic": 0.06183851439702751,
"volume": 194.0538209400584,
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"formula_full": "Si4 O8",
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"spacegroup": 82
},
{
"id": "mp-762344",
"created_at": "2022-09-04T14:40:24.197208Z",
"structure_string": "Na16 Nb10 O28\n1.0\n8.665975 0.000000 0.000000\n-3.400487 8.067296 0.000000\n-1.963101 -3.716121 9.976467\nNa Nb O\n16 10 28\ndirect\n0.459214 0.682976 0.020146 Na\n0.000000 0.000000 0.000000 Na\n0.206962 0.686769 0.196241 Na\n0.305011 0.366979 0.175475 Na\n0.370551 0.019360 0.116270 Na\n0.703711 0.421227 0.296229 Na\n0.106844 0.482039 0.388485 Na\n0.567756 0.135237 0.428143 Na\n0.500000 0.500000 0.500000 Na\n0.432244 0.864763 0.571857 Na\n0.893156 0.517961 0.611515 Na\n0.296289 0.578773 0.703771 Na\n0.629449 0.980640 0.883730 Na\n0.694989 0.633021 0.824525 Na\n0.793038 0.313231 0.803759 Na\n0.540786 0.317024 0.979854 Na\n0.852532 0.705496 0.141921 Nb\n0.780153 0.085046 0.209447 Nb\n0.625208 0.773832 0.356890 Nb\n0.169373 0.099235 0.344514 Nb\n0.031998 0.859880 0.471203 Nb\n0.968002 0.140120 0.528797 Nb\n0.830627 0.900765 0.655486 Nb\n0.374792 0.226168 0.643110 Nb\n0.219847 0.914954 0.790553 Nb\n0.147468 0.294504 0.858079 Nb\n0.807599 0.532036 0.984829 O\n0.755364 0.859801 0.058617 O\n0.618483 0.592174 0.178835 O\n0.557451 0.910160 0.235146 O\n0.671042 0.177343 0.106442 O\n0.097030 0.887285 0.164882 O\n0.968147 0.644199 0.286615 O\n0.881910 0.933363 0.327083 O\n0.393587 0.638799 0.354535 O\n0.034314 0.198830 0.221811 O\n0.398266 0.235036 0.312615 O\n0.695144 0.993559 0.526414 O\n0.763692 0.676420 0.473150 O\n0.844931 0.254684 0.395542 O\n0.155069 0.745316 0.604458 O\n0.236308 0.323580 0.526850 O\n0.304856 0.006441 0.473586 O\n0.601734 0.764964 0.687385 O\n0.965686 0.801170 0.778189 O\n0.606413 0.361201 0.645465 O\n0.118090 0.066637 0.672917 O\n0.031853 0.355801 0.713385 O\n0.902970 0.112715 0.835118 O\n0.328958 0.822657 0.893558 O\n0.442549 0.089840 0.764854 O\n0.381517 0.407826 0.821165 O\n0.244636 0.140199 0.941383 O\n0.192401 0.467964 0.015171 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 4.154256340842789,
"density_atomic": 0.07742327991424788,
"volume": 697.4646393153205,
"volume_molar": 7.7782041353323885,
"formula_full": "Na16 Nb10 O28",
"formula_reduced": "Na8Nb5O14",
"formula_anonymous": "A5B8C14",
"energy": -395.10169256,
"energy_per_atom": -7.31669801037037,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.047000Z",
"spacegroup": 2
},
{
"id": "mp-20177",
"created_at": "2022-09-04T14:40:24.193271Z",
"structure_string": "Pu1 Fe2 Si2\n1.0\n-1.958564 1.958564 4.699776\n1.958564 -1.958564 4.699776\n1.958564 1.958564 -4.699776\nPu Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.371431 0.371431 0.000000 Si\n0.628569 0.628569 0.000000 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.483902521134189,
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"volume": 72.11285427964869,
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"formula_full": "Pu1 Fe2 Si2",
"formula_reduced": "Pu(FeSi)2",
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"energy": -42.92540455999999,
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{
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{
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{
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