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{
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{
"id": "mp-771879",
"created_at": "2022-09-04T14:45:26.516065Z",
"structure_string": "Sr8 La4 Cl28\n1.0\n13.811549 0.000000 0.000000\n0.000000 7.193917 0.000000\n0.000000 0.096777 12.449097\nSr La Cl\n8 4 28\ndirect\n0.520030 0.801342 0.714396 Sr\n0.138738 0.734575 0.643884 Sr\n0.788395 0.732558 0.146684 Sr\n0.394573 0.734394 0.191804 Sr\n0.894573 0.265606 0.808196 Sr\n0.288395 0.267442 0.853316 Sr\n0.638738 0.265425 0.356116 Sr\n0.020030 0.198658 0.285604 Sr\n0.846980 0.814669 0.559582 La\n0.069116 0.791426 0.026607 La\n0.569116 0.208574 0.973393 La\n0.346980 0.185331 0.440418 La\n0.660811 0.904172 0.879462 Cl\n0.406852 0.964496 0.987687 Cl\n0.521954 0.002796 0.503055 Cl\n0.179598 0.910784 0.854456 Cl\n0.273925 0.844989 0.378714 Cl\n0.757782 0.904279 0.366323 Cl\n0.943108 0.861181 0.760117 Cl\n0.985316 0.803603 0.238600 Cl\n0.334232 0.593262 0.697152 Cl\n0.597061 0.568290 0.184210 Cl\n0.681918 0.616311 0.612798 Cl\n0.714969 0.427437 0.891339 Cl\n0.968981 0.504482 0.573575 Cl\n0.428716 0.488388 0.976829 Cl\n0.928716 0.511612 0.023171 Cl\n0.468981 0.495518 0.426425 Cl\n0.214969 0.572563 0.108661 Cl\n0.181918 0.383689 0.387202 Cl\n0.097061 0.431710 0.815790 Cl\n0.834232 0.406738 0.302848 Cl\n0.485316 0.196397 0.761400 Cl\n0.443108 0.138819 0.239883 Cl\n0.257782 0.095721 0.633677 Cl\n0.773925 0.155011 0.621286 Cl\n0.679598 0.089216 0.145544 Cl\n0.021954 0.997204 0.496945 Cl\n0.906852 0.035504 0.012313 Cl\n0.160811 0.095828 0.120538 Cl\n",
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{
"id": "mp-541684",
"created_at": "2022-09-04T14:48:05.047209Z",
"structure_string": "K24 Al8 P16\n1.0\n8.946469 0.000000 0.000000\n3.716988 11.355114 0.000000\n4.390703 3.381273 14.263353\nK Al P\n24 8 16\ndirect\n0.344417 0.915585 0.693353 K\n0.655583 0.084415 0.306647 K\n0.818688 0.398635 0.691659 K\n0.181312 0.601365 0.308341 K\n0.810641 0.763028 0.680611 K\n0.189359 0.236972 0.319389 K\n0.225910 0.745289 0.617940 K\n0.774090 0.254711 0.382060 K\n0.160231 0.419173 0.758002 K\n0.839769 0.580827 0.241998 K\n0.983933 0.107601 0.584194 K\n0.016067 0.892399 0.415806 K\n0.533095 0.081983 0.744886 K\n0.466905 0.918017 0.255114 K\n0.485944 0.573304 0.838336 K\n0.514056 0.426696 0.161664 K\n0.031719 0.096043 0.847933 K\n0.968281 0.903957 0.152067 K\n0.508860 0.374492 0.583925 K\n0.491140 0.625508 0.416075 K\n0.314900 0.084056 0.024242 K\n0.685100 0.915944 0.975758 K\n0.820639 0.619502 0.977205 K\n0.179361 0.380498 0.022795 K\n0.154349 0.387394 0.509732 Al\n0.845651 0.612606 0.490268 Al\n0.405817 0.140825 0.508719 Al\n0.594183 0.859175 0.491281 Al\n0.151252 0.777660 0.926378 Al\n0.848748 0.222340 0.073622 Al\n0.640235 0.266597 0.945569 Al\n0.359765 0.733403 0.054431 Al\n0.218071 0.218212 0.641149 P\n0.781929 0.781788 0.358851 P\n0.331036 0.985424 0.462137 P\n0.668964 0.014576 0.537863 P\n0.595356 0.664037 0.603923 P\n0.404644 0.335963 0.396077 P\n0.094615 0.587575 0.540291 P\n0.905385 0.412425 0.459709 P\n0.998187 0.823467 0.819298 P\n0.001813 0.176533 0.180702 P\n0.485634 0.293656 0.843934 P\n0.514366 0.706344 0.156066 P\n0.841805 0.366218 0.929300 P\n0.158195 0.633782 0.070700 P\n0.360753 0.871041 0.909518 P\n0.639247 0.128959 0.090482 P\n",
"nsites": 48,
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"elements": [
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"Al",
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],
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"density": 1.890659935842653,
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"volume": 1448.9880062486563,
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"formula_full": "K24 Al8 P16",
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},
{
"id": "mp-553972",
"created_at": "2022-09-04T14:48:05.052909Z",
"structure_string": "Cu8 C8 S8 N8\n1.0\n6.658893 0.000000 0.000000\n0.000000 7.222703 0.000000\n0.000000 0.000000 11.004753\nCu C S N\n8 8 8 8\ndirect\n0.636316 0.843910 0.684095 Cu\n0.636316 0.343910 0.815905 Cu\n0.863684 0.343910 0.315905 Cu\n0.363684 0.156090 0.315905 Cu\n0.136316 0.156090 0.815905 Cu\n0.363684 0.656090 0.184095 Cu\n0.136316 0.656090 0.684095 Cu\n0.863684 0.843910 0.184095 Cu\n0.639716 0.204570 0.078181 C\n0.860284 0.204570 0.578181 C\n0.860284 0.704570 0.921819 C\n0.139716 0.795430 0.421819 C\n0.639716 0.704570 0.421819 C\n0.360284 0.795430 0.921819 C\n0.360284 0.295430 0.578181 C\n0.139716 0.295430 0.078181 C\n0.173812 0.382478 0.216466 S\n0.826188 0.617522 0.783534 S\n0.673812 0.117522 0.216466 S\n0.826188 0.117522 0.716466 S\n0.326188 0.882478 0.783534 S\n0.673812 0.617522 0.283534 S\n0.326188 0.382478 0.716466 S\n0.173812 0.882478 0.283534 S\n0.382025 0.731908 0.019371 N\n0.882025 0.768092 0.019371 N\n0.882025 0.268092 0.480629 N\n0.617975 0.268092 0.980629 N\n0.117975 0.731908 0.519371 N\n0.617975 0.768092 0.519371 N\n0.382025 0.231908 0.480629 N\n0.117975 0.231908 0.980629 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"C",
"S",
"N"
],
"chemical_system": "C-Cu-N-S",
"density": 3.05275524137143,
"density_atomic": 0.06045996420480639,
"volume": 529.2758674418152,
"volume_molar": 9.96054304564285,
"formula_full": "Cu8 C8 S8 N8",
"formula_reduced": "CuCSN",
"formula_anonymous": "ABCD",
"energy": -207.876978,
"energy_per_atom": -6.4961555625,
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"updated_at": "2021-11-28T01:38:28.910000Z",
"spacegroup": 61
},
{
"id": "mp-768235",
"created_at": "2022-09-04T14:48:05.083607Z",
"structure_string": "B8 Te4 O20\n1.0\n5.080401 5.138429 0.000000\n-5.080401 5.138429 0.000000\n0.000000 3.613744 9.021870\nB Te O\n8 4 20\ndirect\n0.371388 0.860270 0.869047 B\n0.254409 0.102474 0.004366 B\n0.860270 0.371388 0.369047 B\n0.102474 0.254409 0.504366 B\n0.897526 0.745591 0.495634 B\n0.139730 0.628612 0.630953 B\n0.745591 0.897526 0.995634 B\n0.628612 0.139730 0.130953 B\n0.381009 0.270350 0.673500 Te\n0.270350 0.381009 0.173500 Te\n0.729650 0.618991 0.826500 Te\n0.618991 0.729650 0.326500 Te\n0.444242 0.680938 0.889749 O\n0.395316 0.981268 0.731468 O\n0.680938 0.444242 0.389749 O\n0.272502 0.263696 0.883639 O\n0.785252 0.867247 0.856167 O\n0.981268 0.395316 0.231468 O\n0.916208 0.279309 0.497667 O\n0.720691 0.083792 0.002333 O\n0.263696 0.272502 0.383639 O\n0.867247 0.785252 0.356167 O\n0.132753 0.214748 0.643833 O\n0.736304 0.727498 0.616361 O\n0.279309 0.916208 0.997667 O\n0.083792 0.720691 0.502333 O\n0.018732 0.604684 0.768532 O\n0.214748 0.132753 0.143833 O\n0.727498 0.736304 0.116361 O\n0.319062 0.555758 0.610251 O\n0.604684 0.018732 0.268532 O\n0.555758 0.319062 0.110251 O\n",
"nsites": 32,
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"elements": [
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"Te",
"O"
],
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"density": 3.2322488446135775,
"density_atomic": 0.06793523231612403,
"volume": 471.03688188028747,
"volume_molar": 8.864532518233078,
"formula_full": "B8 Te4 O20",
"formula_reduced": "B2TeO5",
"formula_anonymous": "AB2C5",
"energy": -236.88481206,
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"updated_at": "2021-11-28T01:38:27.022000Z",
"spacegroup": 15
},
{
"id": "mp-1798",
"created_at": "2022-09-04T14:48:05.086325Z",
"structure_string": "Ce1 Mg3\n1.0\n0.000000 3.693053 3.693053\n3.693053 0.000000 3.693053\n3.693053 3.693053 0.000000\nCe Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"volume": 100.73644413942411,
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"updated_at": "2021-11-28T01:38:28.880000Z",
"spacegroup": 225
},
{
"id": "mp-752805",
"created_at": "2022-09-04T14:48:05.129476Z",
"structure_string": "Li6 Mn3 V1 P6 O24\n1.0\n8.732490 -0.318212 -0.321314\n4.363781 7.334925 -0.259012\n4.288655 2.350123 6.928482\nLi Mn V P O\n6 3 1 6 24\ndirect\n0.024612 0.016749 0.981723 Li\n0.748638 0.162202 0.344315 Li\n0.478410 0.507073 0.493796 Li\n0.262721 0.834736 0.655286 Li\n0.644523 0.278727 0.843169 Li\n0.858851 0.657969 0.261719 Li\n0.141217 0.141268 0.144659 Mn\n0.356309 0.356449 0.359364 Mn\n0.648678 0.652675 0.643439 Mn\n0.855417 0.853778 0.854982 V\n0.055952 0.750091 0.441783 P\n0.448195 0.050240 0.751999 P\n0.749107 0.454783 0.043394 P\n0.247623 0.533305 0.962598 P\n0.546879 0.961680 0.254712 P\n0.950012 0.248458 0.540567 P\n0.123929 0.278804 0.496665 O\n0.312023 0.498199 0.120018 O\n0.068145 0.919255 0.253189 O\n0.539871 0.121838 0.298614 O\n0.241047 0.585694 0.432688 O\n0.017653 0.807337 0.607579 O\n0.261377 0.073144 0.905629 O\n0.447674 0.235395 0.578558 O\n0.601735 0.443364 0.237326 O\n0.176292 0.379390 0.009022 O\n0.094379 0.733195 0.935992 O\n0.376159 0.004746 0.216188 O\n0.607871 0.012857 0.810200 O\n0.897177 0.256724 0.061091 O\n0.819796 0.611363 0.994190 O\n0.403707 0.544277 0.770291 O\n0.564862 0.767795 0.421141 O\n0.733555 0.923004 0.097080 O\n0.954171 0.196666 0.386503 O\n0.768304 0.423210 0.558908 O\n0.475799 0.885935 0.696762 O\n0.917582 0.095390 0.740738 O\n0.679678 0.491834 0.885039 O\n0.900073 0.699401 0.460079 O\n",
"nsites": 40,
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"formula_full": "Li6 Mn3 V1 P6 O24",
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{
"id": "mp-755597",
"created_at": "2022-09-04T14:48:05.149664Z",
"structure_string": "Ca4 Ce2 O8\n1.0\n3.533024 0.000000 0.000000\n0.000000 5.848510 0.000000\n0.000000 0.000000 10.027016\nCa Ce O\n4 2 8\ndirect\n0.500000 0.061417 0.678509 Ca\n0.500000 0.438583 0.178509 Ca\n0.500000 0.561417 0.821491 Ca\n0.500000 0.938583 0.321491 Ca\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.152502 0.201653 O\n0.500000 0.240320 0.959270 O\n0.500000 0.259680 0.459270 O\n0.000000 0.347498 0.701653 O\n0.000000 0.652502 0.298347 O\n0.500000 0.740320 0.540730 O\n0.500000 0.759680 0.040730 O\n0.000000 0.847498 0.798347 O\n",
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],
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"density": 4.5566532294070745,
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"volume": 207.18749155646358,
"volume_molar": 8.912230270459537,
"formula_full": "Ca4 Ce2 O8",
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"energy": -109.1984091,
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{
"id": "mp-18244",
"created_at": "2022-09-04T14:48:05.510727Z",
"structure_string": "K12 Mn2 S8\n1.0\n4.954982 -8.582281 0.000000\n4.954982 8.582281 0.000000\n0.000000 0.000000 7.755505\nK Mn S\n12 2 8\ndirect\n0.530184 0.060368 0.366577 K\n0.469816 0.530184 0.866577 K\n0.939632 0.469816 0.366577 K\n0.530184 0.469816 0.366577 K\n0.146572 0.853428 0.541726 K\n0.293144 0.146572 0.041726 K\n0.060368 0.530184 0.866577 K\n0.853428 0.706856 0.041726 K\n0.853428 0.146572 0.041726 K\n0.706856 0.853428 0.541726 K\n0.146572 0.293144 0.541726 K\n0.469816 0.939632 0.866577 K\n0.666667 0.333333 0.752595 Mn\n0.333333 0.666667 0.252595 Mn\n0.803011 0.196989 0.653599 S\n0.606023 0.803011 0.153599 S\n0.196989 0.393977 0.153599 S\n0.803011 0.606023 0.653599 S\n0.393977 0.196989 0.653599 S\n0.196989 0.803011 0.153599 S\n0.666667 0.333333 0.069396 S\n0.333333 0.666667 0.569396 S\n",
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{
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"elements": [
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{
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"structure_string": "Li1 Ta1 Ir2\n1.0\n0.000000 3.083409 3.083409\n3.083409 0.000000 3.083409\n3.083409 3.083409 0.000000\nLi Ta Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"density": 16.209394902064595,
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"formula_full": "Li1 Ta1 Ir2",
"formula_reduced": "LiTaIr2",
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"energy_uncorrected": -33.88616052,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:30.126000Z",
"spacegroup": 225
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{
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"created_at": "2022-09-04T14:48:05.105413Z",
"structure_string": "Mg1 Cu2 P2 O8\n1.0\n-4.900559 0.000000 0.000000\n1.935626 4.967650 0.000000\n-0.336239 -2.004393 -6.045760\nMg Cu P O\n1 2 2 8\ndirect\n0.719942 0.243613 0.688933 Mg\n0.001302 0.001239 0.003486 Cu\n0.279616 0.774421 0.313010 Cu\n0.359301 0.643999 0.775039 P\n0.639790 0.349896 0.221689 P\n0.387106 0.844946 0.634247 O\n0.614473 0.154929 0.366281 O\n0.666556 0.641115 0.825057 O\n0.333150 0.351703 0.170439 O\n0.234846 0.774575 0.000393 O\n0.764547 0.223410 0.999602 O\n0.152662 0.342362 0.661593 O\n0.846708 0.653793 0.340232 O\n",
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],
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"formula_full": "Mg1 Cu2 P2 O8",
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{
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"structure_string": "K1 Li1 Mn1 S2\n1.0\n-2.031336 2.031336 6.645543\n2.031336 -2.031336 6.645543\n2.031336 2.031336 -6.645543\nK Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Mn\n0.649377 0.649377 0.000000 S\n0.350623 0.350623 0.000000 S\n",
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}