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{
"id": "mp-975291",
"created_at": "2022-09-04T14:47:10.760317Z",
"structure_string": "Rb1 Li1 O3\n1.0\n4.179392 0.000000 0.000000\n0.000000 4.179392 0.000000\n0.000000 0.000000 4.179392\nRb Li O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"volume": 73.00276697776181,
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"formula_full": "Rb1 Li1 O3",
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},
{
"id": "mp-541877",
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"structure_string": "Ta2 Te2 Cl18\n1.0\n6.673818 0.000000 0.000000\n-0.170499 9.693543 0.000000\n-3.196017 -3.346659 10.820626\nTa Te Cl\n2 2 18\ndirect\n0.861758 0.734908 0.289776 Ta\n0.138242 0.265092 0.710224 Ta\n0.703633 0.663153 0.834737 Te\n0.296367 0.336847 0.165263 Te\n0.112717 0.743291 0.470424 Cl\n0.887283 0.256709 0.529576 Cl\n0.722281 0.496802 0.288080 Cl\n0.277719 0.503198 0.711920 Cl\n0.000196 0.945283 0.274034 Cl\n0.999804 0.054717 0.725966 Cl\n0.089217 0.601084 0.170821 Cl\n0.910783 0.398916 0.829179 Cl\n0.607144 0.692596 0.087218 Cl\n0.392856 0.307404 0.912782 Cl\n0.621942 0.844374 0.383534 Cl\n0.378058 0.155626 0.616466 Cl\n0.032919 0.794233 0.934029 Cl\n0.967081 0.205767 0.065971 Cl\n0.722567 0.634513 0.634594 Cl\n0.277433 0.365487 0.365406 Cl\n0.525929 0.871644 0.840485 Cl\n0.474071 0.128356 0.159515 Cl\n",
"nsites": 22,
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"elements": [
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"Te",
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],
"chemical_system": "Cl-Ta-Te",
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"density_atomic": 0.031427757557665074,
"volume": 700.0181275941627,
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"formula_full": "Ta2 Te2 Cl18",
"formula_reduced": "TaTeCl9",
"formula_anonymous": "ABC9",
"energy": -96.3474879,
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"total_magnetization": 2.8e-06,
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"updated_at": "2021-11-28T01:37:56.234000Z",
"spacegroup": 2
},
{
"id": "mp-984721",
"created_at": "2022-09-04T14:47:10.856980Z",
"structure_string": "Be1 Ga1 Co2\n1.0\n0.000000 2.759273 2.759273\n2.759273 0.000000 2.759273\n2.759273 2.759273 0.000000\nBe Ga Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Be-Co-Ga",
"density": 7.770018877522278,
"density_atomic": 0.09520198018450582,
"volume": 42.01593278047175,
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"formula_full": "Be1 Ga1 Co2",
"formula_reduced": "BeGaCo2",
"formula_anonymous": "ABC2",
"energy": -22.12778429,
"energy_per_atom": -5.5319460725,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.492000Z",
"spacegroup": 225
},
{
"id": "mp-1222679",
"created_at": "2022-09-04T14:47:10.870267Z",
"structure_string": "Li4 Mn2 Br8\n1.0\n-3.976927 3.990637 5.285912\n3.976927 -3.990637 5.285912\n3.976927 3.990637 -5.285912\nLi Mn Br\n4 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.755160 0.744449 0.489290 Br\n0.755160 0.265870 0.010710 Br\n0.758135 0.752380 0.005755 Br\n0.246624 0.752380 0.494245 Br\n0.244840 0.255551 0.510710 Br\n0.244840 0.734130 0.989290 Br\n0.241865 0.247620 0.994245 Br\n0.753376 0.247620 0.505755 Br\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
"chemical_system": "Br-Li-Mn",
"density": 3.84440251375057,
"density_atomic": 0.041721342206367876,
"volume": 335.55967424900336,
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"formula_full": "Li4 Mn2 Br8",
"formula_reduced": "Li2MnBr4",
"formula_anonymous": "AB2C4",
"energy": -59.85699312999999,
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"updated_at": "2021-11-28T01:37:55.201000Z",
"spacegroup": 74
},
{
"id": "mp-1666339",
"created_at": "2022-09-04T14:47:10.900007Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.911073 -0.249847 -1.433501\n-0.696390 4.991756 -0.037134\n0.075761 -0.053533 8.859340\nLi Mn Co O\n7 4 1 12\ndirect\n0.008181 0.498293 0.833455 Li\n0.496070 0.255268 0.911000 Li\n0.508621 0.727877 0.751729 Li\n0.495421 0.741165 0.079909 Li\n0.515243 0.244601 0.600397 Li\n0.506121 0.751173 0.423234 Li\n0.488055 0.264327 0.246361 Li\n0.991253 0.504799 0.159821 Mn\n0.001347 0.502125 0.506586 Mn\n0.998713 0.001213 0.995419 Mn\n0.009210 0.000823 0.673325 Mn\n0.993727 0.001576 0.332017 Co\n0.221805 0.891957 0.871326 O\n0.782572 0.101063 0.799389 O\n0.219237 0.360065 0.047117 O\n0.773985 0.642229 0.621830 O\n0.247648 0.345666 0.707934 O\n0.774392 0.640434 0.970948 O\n0.226136 0.866488 0.548842 O\n0.772668 0.142584 0.114291 O\n0.212872 0.397804 0.359886 O\n0.760235 0.618726 0.277145 O\n0.220149 0.866838 0.187339 O\n0.776339 0.132903 0.480700 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9896579738617803,
"density_atomic": 0.11104745583366346,
"volume": 216.12381679368943,
"volume_molar": 5.42303352633354,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.47692708,
"energy_per_atom": -6.9365386283333335,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:59.417000Z",
"spacegroup": 1
},
{
"id": "mp-769534",
"created_at": "2022-09-04T14:47:10.901583Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.972741 0.000000 0.129636\n0.000000 6.586015 0.000000\n0.123248 0.000000 10.388711\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.243655 0.474298 0.623152 Na\n0.243655 0.025702 0.123152 Na\n0.760814 0.509163 0.876599 Na\n0.760017 0.990440 0.879159 Na\n0.760017 0.509560 0.379159 Na\n0.760814 0.990837 0.376599 Na\n0.344005 0.747401 0.893845 Mn\n0.344005 0.752599 0.393844 Mn\n0.649798 0.247295 0.608935 Mn\n0.649798 0.252705 0.108935 Mn\n0.424003 0.249682 0.856269 P\n0.424003 0.250318 0.356269 P\n0.571907 0.747561 0.642717 P\n0.571907 0.752439 0.142717 P\n0.075796 0.751782 0.865382 C\n0.075796 0.748218 0.365382 C\n0.922744 0.247104 0.634272 C\n0.922744 0.252896 0.134273 C\n0.058422 0.248844 0.645275 O\n0.058422 0.251156 0.145275 O\n0.139819 0.761108 0.977214 O\n0.139819 0.738892 0.477214 O\n0.174305 0.742457 0.769843 O\n0.174305 0.757543 0.269843 O\n0.330825 0.062126 0.895331 O\n0.327613 0.437780 0.885953 O\n0.327613 0.062220 0.385953 O\n0.330825 0.437874 0.395331 O\n0.464880 0.249568 0.708656 O\n0.424550 0.740944 0.570484 O\n0.464880 0.250432 0.208656 O\n0.424550 0.759056 0.070484 O\n0.575093 0.252643 0.927812 O\n0.537234 0.748675 0.791920 O\n0.575093 0.247357 0.427812 O\n0.537234 0.751325 0.291920 O\n0.671988 0.561693 0.609215 O\n0.668692 0.934522 0.606535 O\n0.668692 0.565478 0.106535 O\n0.671988 0.938307 0.109215 O\n0.824036 0.245853 0.732170 O\n0.824036 0.254147 0.232170 O\n0.852696 0.247240 0.523272 O\n0.852696 0.252760 0.023272 O\n0.937967 0.750718 0.851698 O\n0.937967 0.749282 0.351698 O\n",
"nsites": 46,
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6447247851611637,
"density_atomic": 0.07494156619150535,
"volume": 613.8115646322602,
"volume_molar": 8.03578183115502,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
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"spacegroup": 7
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{
"id": "mp-974399",
"created_at": "2022-09-04T14:47:10.987151Z",
"structure_string": "Ho2 Ni2 Ge4\n1.0\n2.041573 -8.403452 0.000000\n2.041573 8.403452 0.000000\n0.000000 0.000000 4.173773\nHo Ni Ge\n2 2 4\ndirect\n0.107891 0.892109 0.250000 Ho\n0.892109 0.107891 0.750000 Ho\n0.322897 0.677103 0.250000 Ni\n0.677103 0.322897 0.750000 Ni\n0.251560 0.748440 0.750000 Ge\n0.459231 0.540769 0.250000 Ge\n0.540769 0.459231 0.750000 Ge\n0.748440 0.251560 0.250000 Ge\n",
"nsites": 8,
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"density": 8.554815932129241,
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"formula_full": "Ho2 Ni2 Ge4",
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{
"id": "mp-24599",
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"structure_string": "H16 W6 Se2 N4 O24\n1.0\n3.673768 -6.363153 0.000000\n3.673768 6.363153 0.000000\n0.000000 0.000000 12.594302\nH W Se N O\n16 6 2 4 24\ndirect\n0.666667 0.333333 0.151564 H\n0.255014 0.511666 0.150292 H\n0.743347 0.255014 0.650292 H\n0.511666 0.256653 0.650292 H\n0.333333 0.666667 0.651564 H\n0.666667 0.333333 0.541290 H\n0.333333 0.666667 0.041290 H\n0.400794 0.819313 0.762216 H\n0.581481 0.400794 0.262216 H\n0.488334 0.743347 0.150292 H\n0.819313 0.418519 0.262216 H\n0.418519 0.599206 0.762216 H\n0.599206 0.180687 0.262216 H\n0.744986 0.488334 0.650292 H\n0.256653 0.744986 0.150292 H\n0.180687 0.581481 0.762216 H\n0.661092 0.825771 0.394043 W\n0.825771 0.164680 0.894043 W\n0.835320 0.661092 0.894043 W\n0.164680 0.338908 0.394043 W\n0.338908 0.174229 0.894043 W\n0.174229 0.835320 0.394043 W\n0.000000 0.000000 0.665116 Se\n0.000000 0.000000 0.165116 Se\n0.666667 0.333333 0.233892 N\n0.333333 0.666667 0.733892 N\n0.666667 0.333333 0.622653 N\n0.333333 0.666667 0.122653 N\n0.791900 0.196590 0.029852 O\n0.208100 0.803410 0.529852 O\n0.803410 0.595310 0.029852 O\n0.595310 0.791900 0.529852 O\n0.540033 0.084622 0.848204 O\n0.455411 0.540033 0.348204 O\n0.404690 0.208100 0.029852 O\n0.915378 0.455411 0.848204 O\n0.544589 0.459967 0.848204 O\n0.459967 0.915378 0.348204 O\n0.249097 0.128702 0.723815 O\n0.120394 0.249097 0.223815 O\n0.128702 0.879606 0.223815 O\n0.871298 0.120394 0.723815 O\n0.879606 0.750903 0.723815 O\n0.750903 0.871298 0.223815 O\n0.084622 0.544589 0.348204 O\n0.873403 0.121968 0.404272 O\n0.751435 0.873403 0.904272 O\n0.121968 0.248565 0.904272 O\n0.878032 0.751435 0.404272 O\n0.248565 0.126597 0.404272 O\n0.126597 0.878032 0.904272 O\n0.196590 0.404690 0.529852 O\n",
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"formula_full": "H16 W6 Se2 N4 O24",
"formula_reduced": "H8W3Se(NO6)2",
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"spacegroup": 173
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{
"id": "mp-755055",
"created_at": "2022-09-04T14:47:10.759290Z",
"structure_string": "Zr4 Cr4 O12\n1.0\n4.953036 0.000014 0.000010\n0.000016 5.382382 0.000023\n0.000019 0.000040 9.349989\nZr Cr O\n4 4 12\ndirect\n0.047097 0.953069 0.749996 Zr\n0.452919 0.453053 0.749996 Zr\n0.547084 0.546952 0.250004 Zr\n0.952910 0.046933 0.250002 Zr\n0.999997 0.499999 0.500001 Cr\n0.499991 0.999994 0.500001 Cr\n0.999987 0.500001 0.999997 Cr\n0.500016 0.000001 0.999994 Cr\n0.184520 0.375541 0.250000 O\n0.315473 0.875544 0.250001 O\n0.684521 0.124465 0.749999 O\n0.815484 0.624455 0.749998 O\n0.210777 0.218149 0.601151 O\n0.210782 0.218159 0.898855 O\n0.289219 0.718150 0.601154 O\n0.289222 0.718152 0.898855 O\n0.710779 0.281842 0.101145 O\n0.710780 0.281846 0.398850 O\n0.789217 0.781847 0.101147 O\n0.789224 0.781846 0.398853 O\n",
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{
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{
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{
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]
}