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{
"id": "mp-1096201",
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{
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},
{
"id": "mp-1095748",
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},
{
"id": "mp-1071539",
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"structure_string": "K2 O4\n1.0\n0.000000 7.325958 0.000000\n-6.050413 3.662979 2.008107\n7.236585 3.662979 7.934316\nK O\n2 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.243108 0.654416 0.763579 O\n0.161103 0.845584 0.736421 O\n0.756892 0.345584 0.236421 O\n0.838897 0.154416 0.263579 O\n",
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"elements": [
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"formula_full": "K2 O4",
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},
{
"id": "mp-1095733",
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"structure_string": "Ti1 Be2 Rh1\n1.0\n-7.868060 0.000000 -4.542627\n-7.754117 -1.246881 4.345272\n-4.619607 7.618852 -1.083859\nTi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.723150 0.000000 0.000000 Be\n0.276850 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
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"formula_full": "Ti1 Be2 Rh1",
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{
"id": "mp-1201512",
"created_at": "2022-09-04T14:40:58.586441Z",
"structure_string": "Mg4 B8 H31\n1.0\n8.252427 0.000145 -0.060719\n0.000153 8.282907 0.001026\n0.004900 0.001252 10.152157\nMg B H\n4 8 31\ndirect\n0.882937 0.509650 0.253846 Mg\n0.385745 0.990299 0.751980 Mg\n0.887580 0.005955 0.006704 Mg\n0.385321 0.493762 0.501954 Mg\n0.386014 0.717926 0.657205 B\n0.112361 0.994496 0.849483 B\n0.654160 0.994728 0.856240 B\n0.884431 0.782435 0.161818 B\n0.882838 0.244779 0.148083 B\n0.152459 0.503754 0.353209 B\n0.614725 0.505266 0.352229 B\n0.386173 0.255425 0.644581 B\n0.724122 0.121826 0.880319 H\n0.885646 0.760823 0.281431 H\n0.758532 0.172203 0.119357 H\n0.134012 0.511128 0.233253 H\n0.541018 0.627620 0.383309 H\n0.260898 0.326851 0.616445 H\n0.383455 0.842375 0.591453 H\n0.639294 0.987423 0.736101 H\n0.115672 0.989408 0.729212 H\n0.883396 0.258884 0.268524 H\n0.010131 0.854244 0.136609 H\n0.544004 0.378273 0.374468 H\n0.225309 0.626506 0.385246 H\n0.511186 0.646249 0.630186 H\n0.388084 0.242361 0.765208 H\n0.087865 0.870085 0.908274 H\n0.726044 0.872257 0.890364 H\n0.760194 0.857355 0.136748 H\n0.881067 0.372084 0.086170 H\n0.091285 0.124249 0.900989 H\n0.525573 0.997360 0.917707 H\n0.008959 0.175357 0.120216 H\n0.882274 0.659157 0.094719 H\n0.027162 0.500298 0.417362 H\n0.631526 0.511886 0.232217 H\n0.511356 0.325360 0.614814 H\n0.261192 0.643923 0.632166 H\n0.224432 0.377202 0.375077 H\n0.740697 0.503518 0.416735 H\n0.388021 0.737864 0.777118 H\n0.384290 0.127396 0.583668 H\n",
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},
{
"id": "mp-1095933",
"created_at": "2022-09-04T14:39:46.040917Z",
"structure_string": "Mg1 Si1 Pd2\n1.0\n-4.911328 5.552526 7.850278\n4.911328 -5.552526 7.850278\n4.911328 5.552526 -7.850278\nMg Si Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.000000 0.279105 0.279105 Pd\n0.000000 0.720895 0.720895 Pd\n",
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"volume": 856.3170039635522,
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"formula_full": "Mg1 Si1 Pd2",
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{
"id": "mp-722237",
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"structure_string": "Be4 B24 H64\n1.0\n7.887587 0.000000 0.000000\n0.000000 12.013686 0.000000\n0.000000 8.011196 12.274312\nBe B H\n4 24 64\ndirect\n0.522161 0.284988 0.221731 Be\n0.977839 0.284988 0.721731 Be\n0.477839 0.715012 0.778269 Be\n0.022161 0.715012 0.278269 Be\n0.720143 0.167813 0.288321 B\n0.779857 0.167813 0.788321 B\n0.279857 0.832187 0.711679 B\n0.220143 0.832187 0.211679 B\n0.726385 0.101326 0.203155 B\n0.773615 0.101326 0.703155 B\n0.273615 0.898674 0.796845 B\n0.226385 0.898674 0.296845 B\n0.726450 0.279605 0.145875 B\n0.773550 0.279605 0.645875 B\n0.273550 0.720395 0.854125 B\n0.226450 0.720395 0.354125 B\n0.291272 0.309549 0.226997 B\n0.208728 0.309549 0.726997 B\n0.708728 0.690451 0.773003 B\n0.791272 0.690451 0.273003 B\n0.272371 0.275444 0.368858 B\n0.227629 0.275444 0.868858 B\n0.727629 0.724556 0.631142 B\n0.772371 0.724556 0.131142 B\n0.416535 0.367460 0.294460 B\n0.083465 0.367460 0.794460 B\n0.583465 0.632540 0.705540 B\n0.916535 0.632540 0.205540 B\n0.839143 0.172529 0.336605 H\n0.660857 0.172529 0.836605 H\n0.160857 0.827471 0.663395 H\n0.339143 0.827471 0.163395 H\n0.936840 0.046375 0.052446 H\n0.563160 0.046375 0.552446 H\n0.063160 0.953625 0.947554 H\n0.436840 0.953625 0.447554 H\n0.847550 0.350939 0.113554 H\n0.652450 0.350939 0.613554 H\n0.152450 0.649061 0.886446 H\n0.347550 0.649061 0.386446 H\n0.603332 0.051437 0.191370 H\n0.896668 0.051437 0.691370 H\n0.396668 0.948563 0.808630 H\n0.103332 0.948563 0.308630 H\n0.703288 0.048284 0.315730 H\n0.796712 0.048284 0.815730 H\n0.296712 0.951716 0.684270 H\n0.203288 0.951716 0.184270 H\n0.726020 0.219977 0.096267 H\n0.773980 0.219977 0.596267 H\n0.273980 0.780023 0.903733 H\n0.226020 0.780023 0.403733 H\n0.591528 0.344801 0.104477 H\n0.908472 0.344801 0.604477 H\n0.408472 0.655199 0.895523 H\n0.091528 0.655199 0.395523 H\n0.585553 0.168447 0.332870 H\n0.914447 0.168447 0.832870 H\n0.414447 0.831553 0.667130 H\n0.085553 0.831553 0.167130 H\n0.199970 0.377965 0.150260 H\n0.300030 0.377965 0.650260 H\n0.800030 0.622035 0.849740 H\n0.699970 0.622035 0.349740 H\n0.811194 0.774851 0.550677 H\n0.688806 0.774851 0.050677 H\n0.188806 0.225149 0.449323 H\n0.311194 0.225149 0.949323 H\n0.362490 0.943362 0.295704 H\n0.137510 0.943362 0.795704 H\n0.637510 0.056638 0.704296 H\n0.862490 0.056638 0.204296 H\n0.383367 0.900236 0.492035 H\n0.116633 0.900236 0.992035 H\n0.616633 0.099764 0.507965 H\n0.883367 0.099764 0.007965 H\n0.178982 0.244279 0.307045 H\n0.321018 0.244279 0.807045 H\n0.821018 0.755721 0.692955 H\n0.678982 0.755721 0.192955 H\n0.271541 0.413310 0.310475 H\n0.228459 0.413310 0.810475 H\n0.728459 0.586690 0.689525 H\n0.771541 0.586690 0.189525 H\n0.535819 0.432440 0.287556 H\n0.964181 0.432440 0.787556 H\n0.464181 0.567560 0.712444 H\n0.035819 0.567560 0.212444 H\n0.356784 0.217264 0.220666 H\n0.143216 0.217264 0.720666 H\n0.643216 0.782736 0.779334 H\n0.856784 0.782736 0.279334 H\n",
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"energy": -401.63179814,
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{
"id": "mp-1097644",
"created_at": "2022-09-04T14:42:54.960648Z",
"structure_string": "Mn2 Mo1 Rh1\n1.0\n-5.217053 5.411584 8.832742\n5.217053 -5.411584 8.832742\n5.217053 5.411584 -8.832742\nMn Mo Rh\n2 1 1\ndirect\n0.000000 0.276444 0.276444 Mn\n0.000000 0.723556 0.723556 Mn\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:41:19.592411Z",
"structure_string": "Li1 Y1 Pd2\n1.0\n-4.983735 5.951374 8.413792\n4.983735 -5.951374 8.413792\n4.983735 5.951374 -8.413792\nLi Y Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.259916 0.259916 Pd\n0.000000 0.740084 0.740084 Pd\n",
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{
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"structure_string": "Li1 Ca1 Tl2\n1.0\n-5.939552 6.510142 9.535240\n5.939552 -6.510142 9.535240\n5.939552 6.510142 -9.535240\nLi Ca Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.228377 0.228377 Tl\n0.000000 0.771623 0.771623 Tl\n",
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"volume": 1474.8089699875447,
"volume_molar": 222.03768028439026,
"formula_full": "Li1 Ca1 Tl2",
"formula_reduced": "LiCaTl2",
"formula_anonymous": "ABC2",
"energy": -4.19766076,
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"decomposes_to": null,
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"energy_uncorrected": -4.19766076,
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"updated_at": "2021-11-28T01:37:50.233000Z",
"spacegroup": 71
},
{
"id": "mp-1097575",
"created_at": "2022-09-04T14:41:00.353329Z",
"structure_string": "Sc2 Al1 Au1\n1.0\n-5.423112 5.757413 8.132102\n5.423112 -5.757413 8.132102\n5.423112 5.757413 -8.132102\nSc Al Au\n2 1 1\ndirect\n0.000000 0.257289 0.257289 Sc\n0.000000 0.742711 0.742711 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Au"
],
"chemical_system": "Al-Au-Sc",
"density": 0.5131522137317245,
"density_atomic": 0.003938412715139944,
"volume": 1015.637590398615,
"volume_molar": 152.9078132631921,
"formula_full": "Sc2 Al1 Au1",
"formula_reduced": "Sc2AlAu",
"formula_anonymous": "ABC2",
"energy": -11.90372444,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.769000Z",
"spacegroup": 71
}
]
}