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{
"id": "mp-680389",
"created_at": "2022-09-04T14:43:56.082141Z",
"structure_string": "La16 Cu14 O38\n1.0\n3.769541 -0.004197 0.203366\n1.862903 6.900656 0.359454\n0.013648 -0.002849 34.246980\nLa Cu O\n16 14 38\ndirect\n0.462065 0.944779 0.182127 La\n0.342623 0.076322 0.289285 La\n0.531210 0.052839 0.818530 La\n0.661578 0.921453 0.711461 La\n0.406573 0.443402 0.682018 La\n0.705209 0.421460 0.210860 La\n0.755344 0.790910 0.605584 La\n0.587289 0.554917 0.318349 La\n0.838750 0.294037 0.105856 La\n0.560946 0.321052 0.575845 La\n0.459930 0.180331 0.924261 La\n0.239447 0.208880 0.394411 La\n0.296939 0.575619 0.789469 La\n0.539244 0.819300 0.075745 La\n0.432649 0.681923 0.423915 La\n0.157369 0.706203 0.894323 La\n0.765771 0.990992 0.468617 Cu\n0.027009 0.749474 0.249770 Cu\n0.772500 0.499207 0.968900 Cu\n0.229192 0.501982 0.031042 Cu\n0.139713 0.619733 0.142015 Cu\n0.233995 0.007394 0.531155 Cu\n0.776285 0.152170 0.023004 Cu\n0.857185 0.379162 0.858258 Cu\n0.975097 0.247142 0.749989 Cu\n0.951776 0.348187 0.477118 Cu\n0.042623 0.653488 0.523049 Cu\n0.903493 0.883576 0.358242 Cu\n0.093801 0.118561 0.641909 Cu\n0.220815 0.844686 0.977112 Cu\n0.673116 0.720655 0.835102 O\n0.642865 0.617501 0.142522 O\n0.082496 0.677488 0.196622 O\n0.670520 0.347898 0.430217 O\n0.404333 0.885630 0.357728 O\n0.790029 0.593440 0.730014 O\n0.819231 0.442021 0.913288 O\n0.444531 0.154348 0.069188 O\n0.760233 0.445450 0.028185 O\n0.225590 0.063543 0.471616 O\n0.216461 0.405320 0.270115 O\n0.760448 0.220385 0.334868 O\n0.240654 0.555350 0.971811 O\n0.179491 0.556168 0.086803 O\n0.770178 0.936403 0.528760 O\n0.525324 0.749634 0.250192 O\n0.325262 0.654551 0.569723 O\n0.077835 0.367280 0.529713 O\n0.594432 0.116651 0.642521 O\n0.977301 0.127774 0.969482 O\n0.171782 0.055812 0.586912 O\n0.918349 0.633937 0.469444 O\n0.825663 0.943458 0.412995 O\n0.473804 0.247095 0.750472 O\n0.024594 0.867294 0.030283 O\n0.890593 0.464932 0.628463 O\n0.321559 0.279774 0.165209 O\n0.099898 0.534676 0.371645 O\n0.552130 0.842509 0.930529 O\n0.916797 0.318908 0.803252 O\n0.355665 0.380971 0.857599 O\n0.230032 0.775670 0.665119 O\n0.117116 0.902063 0.769636 O\n0.992413 0.034351 0.870971 O\n0.884750 0.095065 0.229739 O\n0.005898 0.963927 0.128838 O\n0.039334 0.178500 0.696585 O\n0.960240 0.822064 0.303464 O\n",
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"formula_full": "La16 Cu14 O38",
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"energy": -501.46370284,
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"updated_at": "2021-11-28T01:36:19.999000Z",
"spacegroup": 2
},
{
"id": "mp-1210698",
"created_at": "2022-09-04T14:43:56.130208Z",
"structure_string": "Lu2 Ti2 Cl2 O6\n1.0\n1.932645 4.922314 0.000000\n-1.932645 4.922314 0.000000\n0.000000 2.797876 9.262125\nLu Ti Cl O\n2 2 2 6\ndirect\n0.276262 0.276262 0.204584 Lu\n0.723738 0.723738 0.795416 Lu\n0.883323 0.883323 0.426571 Ti\n0.116677 0.116677 0.573429 Ti\n0.615598 0.615598 0.092621 Cl\n0.384402 0.384402 0.907379 Cl\n0.847250 0.847250 0.246160 O\n0.152750 0.152750 0.753840 O\n0.667947 0.667947 0.568005 O\n0.332053 0.332053 0.431995 O\n0.920748 0.920748 0.627654 O\n0.079252 0.079252 0.372346 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cl-Lu-O-Ti",
"density": 5.772222581659833,
"density_atomic": 0.06809562505172072,
"volume": 176.22277482416283,
"volume_molar": 8.843652959240774,
"formula_full": "Lu2 Ti2 Cl2 O6",
"formula_reduced": "LuTiClO3",
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"spacegroup": 12
},
{
"id": "mp-1185810",
"created_at": "2022-09-04T14:43:56.137150Z",
"structure_string": "Mg5 Hg1\n1.0\n1.633890 5.809280 0.000000\n-1.633890 5.809280 0.000000\n0.000000 1.731129 7.116917\nMg Hg\n5 1\ndirect\n0.279054 0.279054 0.945863 Mg\n0.666798 0.666798 0.669257 Mg\n0.949531 0.949531 0.599721 Mg\n0.326589 0.326589 0.333800 Mg\n0.002086 0.002086 0.006731 Mg\n0.609274 0.609274 0.277962 Hg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 3.9590685897419857,
"density_atomic": 0.04441035344673841,
"volume": 135.10363089534593,
"volume_molar": 13.560218040647635,
"formula_full": "Mg5 Hg1",
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"formula_anonymous": "AB5",
"energy": -8.67482657,
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"spacegroup": 8
},
{
"id": "mp-1208929",
"created_at": "2022-09-04T14:43:56.150317Z",
"structure_string": "Sr2 Cu1 S2 F1\n1.0\n4.424683 0.000000 0.000000\n0.000000 4.424683 0.000000\n0.000000 0.000000 14.105241\nSr Cu S F\n2 1 2 1\ndirect\n0.500000 0.500000 0.164828 Sr\n0.500000 0.500000 0.835172 Sr\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.646708 S\n0.500000 0.500000 0.353292 S\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"Cu",
"S",
"F"
],
"chemical_system": "Cu-F-S-Sr",
"density": 1.9357295131340437,
"density_atomic": 0.021727332774542918,
"volume": 276.1498644246831,
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"formula_full": "Sr2 Cu1 S2 F1",
"formula_reduced": "Sr2CuS2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 123
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{
"id": "mp-645591",
"created_at": "2022-09-04T14:43:56.156181Z",
"structure_string": "Eu4 Ga18 Rh6\n1.0\n3.854024 -6.572260 0.000000\n3.854024 6.572260 0.000000\n0.000000 0.000000 9.839994\nEu Ga Rh\n4 18 6\ndirect\n0.670750 0.997442 0.250000 Eu\n0.002558 0.329250 0.750000 Eu\n0.997442 0.670750 0.250000 Eu\n0.329250 0.002558 0.750000 Eu\n0.664214 0.995135 0.926356 Ga\n0.130701 0.130701 0.250000 Ga\n0.004865 0.335786 0.426356 Ga\n0.335860 0.335860 0.556441 Ga\n0.336865 0.545833 0.250000 Ga\n0.454167 0.663135 0.750000 Ga\n0.869299 0.869299 0.750000 Ga\n0.664140 0.664140 0.056441 Ga\n0.664140 0.664140 0.443559 Ga\n0.995135 0.664214 0.573644 Ga\n0.995135 0.664214 0.926356 Ga\n0.335786 0.004865 0.426356 Ga\n0.663135 0.454167 0.750000 Ga\n0.545833 0.336865 0.250000 Ga\n0.335860 0.335860 0.943559 Ga\n0.335786 0.004865 0.073644 Ga\n0.664214 0.995135 0.573644 Ga\n0.004865 0.335786 0.073644 Ga\n0.328626 0.671374 0.500000 Rh\n0.328626 0.671374 0.000000 Rh\n0.671374 0.328626 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.671374 0.328626 0.000000 Rh\n",
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"formula_full": "Eu4 Ga18 Rh6",
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"energy": -157.59219504,
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{
"id": "mp-1102150",
"created_at": "2022-09-04T14:43:56.204065Z",
"structure_string": "Lu4 As4 Pt4\n1.0\n2.121273 -3.674153 0.000000\n2.121273 3.674153 0.000000\n0.000000 0.000000 15.287630\nLu As Pt\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.333333 0.666667 0.886376 As\n0.666667 0.333333 0.113624 As\n0.666667 0.333333 0.386376 As\n0.333333 0.666667 0.613624 As\n0.333333 0.666667 0.363504 Pt\n0.666667 0.333333 0.636496 Pt\n0.666667 0.333333 0.863504 Pt\n0.333333 0.666667 0.136496 Pt\n",
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"density": 12.40276165127396,
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"volume": 238.2999550074169,
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"formula_full": "Lu4 As4 Pt4",
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{
"id": "mp-1188903",
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"structure_string": "Pt2 Cl8 O10\n1.0\n5.407569 4.006310 0.000000\n-5.407569 4.006310 0.000000\n0.000000 1.021507 11.142520\nPt Cl O\n2 8 10\ndirect\n0.164789 0.813022 0.897751 Pt\n0.813022 0.164789 0.397751 Pt\n0.450528 0.110395 0.861935 Cl\n0.110395 0.450528 0.361935 Cl\n0.876381 0.514786 0.914243 Cl\n0.514786 0.876381 0.414243 Cl\n0.016308 0.946838 0.357308 Cl\n0.946838 0.016308 0.857308 Cl\n0.134946 0.846727 0.098083 Cl\n0.846727 0.134946 0.598083 Cl\n0.143544 0.775551 0.659907 O\n0.775551 0.143544 0.159907 O\n0.645310 0.335799 0.388756 O\n0.335799 0.645310 0.888756 O\n0.421308 0.365341 0.584868 O\n0.365341 0.421308 0.084868 O\n0.520809 0.464226 0.140862 O\n0.464226 0.520809 0.640862 O\n0.975152 0.683041 0.623986 O\n0.683041 0.975152 0.123986 O\n",
"nsites": 20,
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"formula_full": "Pt2 Cl8 O10",
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{
"id": "mp-772826",
"created_at": "2022-09-04T14:43:56.069426Z",
"structure_string": "K8 Li4 Ti8 As8 O40\n1.0\n6.756014 0.000000 0.000000\n0.000000 11.055720 0.000000\n0.000000 0.000000 13.236734\nK Li Ti As O\n8 4 8 8 40\ndirect\n0.616487 0.084686 0.097127 K\n0.282448 0.788361 0.137656 K\n0.782448 0.288361 0.362344 K\n0.116487 0.584686 0.402873 K\n0.883513 0.084686 0.597127 K\n0.217552 0.788361 0.637656 K\n0.717552 0.288361 0.862344 K\n0.383513 0.584686 0.902873 K\n0.040507 0.031300 0.102802 Li\n0.540507 0.531300 0.397198 Li\n0.459493 0.031300 0.602802 Li\n0.959493 0.531300 0.897198 Li\n0.006590 0.516355 0.133526 Ti\n0.259382 0.267419 0.248380 Ti\n0.759382 0.767419 0.251620 Ti\n0.506590 0.016355 0.366474 Ti\n0.493410 0.516355 0.633526 Ti\n0.240618 0.267419 0.748380 Ti\n0.740618 0.767419 0.751620 Ti\n0.993410 0.016355 0.866474 Ti\n0.833782 0.772231 0.001966 As\n0.515229 0.514214 0.181353 As\n0.015229 0.014214 0.318647 As\n0.333782 0.272231 0.498034 As\n0.666218 0.772231 0.501966 As\n0.984771 0.514214 0.681353 As\n0.484771 0.014214 0.818647 As\n0.166218 0.272231 0.998034 As\n0.031428 0.405544 0.997177 O\n0.997602 0.652077 0.003415 O\n0.325748 0.254323 0.099058 O\n0.711537 0.487635 0.101534 O\n0.675595 0.778401 0.104209 O\n0.311291 0.549858 0.108121 O\n0.060955 0.393949 0.220857 O\n0.959613 0.644194 0.218596 O\n0.051786 0.129992 0.229941 O\n0.976095 0.897931 0.232611 O\n0.476095 0.397931 0.267389 O\n0.551786 0.629992 0.270059 O\n0.459613 0.144194 0.281404 O\n0.560955 0.893949 0.279143 O\n0.811291 0.049858 0.391879 O\n0.175595 0.278401 0.395791 O\n0.211537 0.987635 0.398466 O\n0.825748 0.754323 0.400942 O\n0.497602 0.152077 0.496585 O\n0.531428 0.905544 0.502823 O\n0.468572 0.405544 0.497177 O\n0.502398 0.652077 0.503415 O\n0.174252 0.254323 0.599058 O\n0.788463 0.487635 0.601534 O\n0.824405 0.778401 0.604209 O\n0.188709 0.549858 0.608121 O\n0.439045 0.393949 0.720857 O\n0.540387 0.644194 0.718596 O\n0.448214 0.129992 0.729941 O\n0.523905 0.897931 0.732611 O\n0.023905 0.397931 0.767389 O\n0.948214 0.629992 0.770059 O\n0.040387 0.144194 0.781404 O\n0.939045 0.893949 0.779143 O\n0.688709 0.049858 0.891879 O\n0.324405 0.278401 0.895791 O\n0.288463 0.987635 0.898466 O\n0.674252 0.754323 0.900942 O\n0.002398 0.152077 0.996585 O\n0.968572 0.905544 0.002823 O\n",
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{
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"structure_string": "Tl1 Zn1 F3\n1.0\n4.199985 0.000000 0.000000\n0.000000 4.199985 0.000000\n0.000000 0.000000 4.199985\nTl Zn F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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