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{
"id": "mp-561582",
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"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
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{
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"structure_string": "Tm2 B4 C4\n1.0\n3.785515 0.000000 0.000000\n0.000000 3.785515 0.000000\n0.000000 0.000000 6.994807\nTm B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Tm\n0.000000 0.000000 0.250000 Tm\n0.215161 0.500000 0.000000 B\n0.784839 0.500000 0.000000 B\n0.500000 0.215161 0.500000 B\n0.500000 0.784839 0.500000 B\n0.500000 0.188006 0.000000 C\n0.500000 0.811994 0.000000 C\n0.811994 0.500000 0.500000 C\n0.188006 0.500000 0.500000 C\n",
"nsites": 10,
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"density": 7.1094796931575095,
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"volume": 100.23645037360254,
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"formula_full": "Tm2 B4 C4",
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"spacegroup": 131
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
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"volume": 284.0184060809738,
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"formula_full": "Sr4 Mg2 U2 O12",
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{
"id": "mp-1226226",
"created_at": "2022-09-04T14:39:08.432487Z",
"structure_string": "Cr1 Re5 B2\n1.0\n1.454698 -4.666202 0.000000\n1.454698 4.666202 0.000000\n0.000000 0.000000 7.212172\nCr Re B\n1 5 2\ndirect\n0.574869 0.425131 0.000000 Cr\n0.868062 0.131938 0.182118 Re\n0.136915 0.863085 0.304293 Re\n0.868062 0.131938 0.817882 Re\n0.136915 0.863085 0.695707 Re\n0.427197 0.572803 0.500000 Re\n0.244777 0.755223 0.000000 B\n0.743204 0.256796 0.500000 B\n",
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"elements": [
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],
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"density": 17.038555677266647,
"density_atomic": 0.0817066752064419,
"volume": 97.91121692061294,
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"formula_full": "Cr1 Re5 B2",
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"formula_anonymous": "AB2C5",
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"spacegroup": 38
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{
"id": "mp-559653",
"created_at": "2022-09-04T14:39:08.441068Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.313348 0.000000 0.000000\n0.000000 6.472411 0.000000\n0.000000 0.000000 7.442431\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.111800 0.253647 Sr\n0.000000 0.888200 0.753647 Sr\n0.500000 0.479107 0.550423 Ca\n0.500000 0.520893 0.050423 Ca\n0.500000 0.963980 0.076751 C\n0.500000 0.036020 0.576751 C\n0.000000 0.587700 0.338324 C\n0.000000 0.412300 0.838324 C\n0.789382 0.493369 0.296893 O\n0.289129 0.865343 0.050243 O\n0.789382 0.506631 0.796893 O\n0.210618 0.493369 0.296893 O\n0.000000 0.758684 0.422825 O\n0.710871 0.865343 0.050243 O\n0.710871 0.134657 0.550243 O\n0.500000 0.151065 0.137757 O\n0.210618 0.506631 0.796893 O\n0.000000 0.241316 0.922825 O\n0.500000 0.848935 0.637757 O\n0.289129 0.134657 0.550243 O\n",
"nsites": 20,
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],
"chemical_system": "C-Ca-O-Sr",
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"volume": 255.94648250092254,
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"formula_full": "Sr2 Ca2 C4 O12",
"formula_reduced": "SrCa(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "mp-1180816",
"created_at": "2022-09-04T14:39:09.645282Z",
"structure_string": "K4 I4 O12\n1.0\n4.529756 6.412588 0.000000\n-4.529756 6.412588 0.000000\n0.000000 6.405844 6.430920\nK I O\n4 4 12\ndirect\n0.997207 0.002793 0.500000 K\n0.497253 0.502747 0.000000 K\n0.003598 0.996402 0.000000 K\n0.506561 0.493439 0.500000 K\n0.487165 0.977311 0.036850 I\n0.970903 0.490607 0.504579 I\n0.509393 0.029097 0.495421 I\n0.022689 0.512835 0.963150 I\n0.195049 0.736213 0.789374 O\n0.736850 0.195338 0.277901 O\n0.690560 0.774750 0.050283 O\n0.263787 0.804951 0.210626 O\n0.455811 0.037801 0.219453 O\n0.763562 0.689940 0.508820 O\n0.225250 0.309440 0.949717 O\n0.804662 0.263150 0.722099 O\n0.013300 0.474354 0.291131 O\n0.525646 0.986700 0.708869 O\n0.310060 0.236438 0.491180 O\n0.962199 0.544189 0.780547 O\n",
"nsites": 20,
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],
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"density": 3.8046401009166004,
"density_atomic": 0.05353265042858988,
"volume": 373.60376965977224,
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"formula_full": "K4 I4 O12",
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"updated_at": "2021-11-28T01:34:36.705000Z",
"spacegroup": 5
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{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
"nsites": 10,
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"volume": 457.30119323681487,
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"formula_full": "Cs3 In1 Br6",
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{
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"structure_string": "Cu2 S1\n1.0\n-3.061523 0.130361 -2.736761\n3.061523 -2.736761 0.130361\n-3.061523 -2.736761 0.130361\nCu S\n2 1\ndirect\n0.613399 0.290688 0.095913 Cu\n0.613399 0.709312 0.677289 Cu\n0.941602 0.000000 0.058398 S\n",
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{
"id": "mp-1094409",
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"structure_string": "Y2 Mg4\n1.0\n1.691643 -8.746817 0.000000\n1.691643 8.746817 0.000000\n0.000000 0.000000 5.450520\nY Mg\n2 4\ndirect\n0.782813 0.217187 0.500000 Y\n0.107457 0.892543 0.500000 Y\n0.997398 0.002602 0.000000 Mg\n0.333682 0.666318 0.000000 Mg\n0.668482 0.331518 0.000000 Mg\n0.443501 0.556499 0.500000 Mg\n",
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{
"id": "mp-772920",
"created_at": "2022-09-04T14:39:09.705673Z",
"structure_string": "Li32 Ti8 O28\n1.0\n10.242502 0.000000 0.000000\n0.000000 7.742879 0.000000\n0.000000 3.099160 8.912293\nLi Ti O\n32 8 28\ndirect\n0.539760 0.853382 0.928596 Li\n0.542873 0.922580 0.640799 Li\n0.200674 0.918835 0.524497 Li\n0.960240 0.853382 0.428596 Li\n0.045004 0.729210 0.716500 Li\n0.957127 0.922580 0.140799 Li\n0.725406 0.694928 0.604941 Li\n0.299326 0.918835 0.024497 Li\n0.539420 0.553464 0.848622 Li\n0.493351 0.641797 0.533084 Li\n0.454996 0.729210 0.216500 Li\n0.774328 0.504335 0.887232 Li\n0.774594 0.694928 0.104941 Li\n0.274328 0.495665 0.612768 Li\n0.960580 0.553464 0.348622 Li\n0.993351 0.358203 0.966916 Li\n0.006649 0.641797 0.033084 Li\n0.039420 0.446536 0.651378 Li\n0.725672 0.504335 0.387232 Li\n0.225406 0.305072 0.895059 Li\n0.225672 0.495665 0.112768 Li\n0.545004 0.270790 0.783500 Li\n0.506649 0.358203 0.466916 Li\n0.460580 0.446536 0.151378 Li\n0.700674 0.081165 0.975503 Li\n0.274594 0.305072 0.395059 Li\n0.042873 0.077420 0.859201 Li\n0.954996 0.270790 0.283500 Li\n0.039760 0.146618 0.571404 Li\n0.799326 0.081165 0.475503 Li\n0.457127 0.077420 0.359201 Li\n0.460240 0.146618 0.071404 Li\n0.806788 0.908357 0.780421 Ti\n0.693212 0.908357 0.280421 Ti\n0.290802 0.706663 0.838003 Ti\n0.209198 0.706663 0.338003 Ti\n0.790802 0.293337 0.661997 Ti\n0.709198 0.293337 0.161997 Ti\n0.306788 0.091643 0.719579 Ti\n0.193212 0.091643 0.219579 Ti\n0.901870 0.875610 0.954303 O\n0.168890 0.911107 0.725358 O\n0.884434 0.856452 0.617452 O\n0.598130 0.875610 0.454303 O\n0.662942 0.736397 0.801117 O\n0.331110 0.911107 0.225358 O\n0.615566 0.856452 0.117452 O\n0.389738 0.616751 0.718544 O\n0.837058 0.736397 0.301117 O\n0.135257 0.551241 0.909588 O\n0.121008 0.671196 0.523329 O\n0.110262 0.616751 0.218544 O\n0.364743 0.551241 0.409588 O\n0.621008 0.328804 0.976671 O\n0.378992 0.671196 0.023329 O\n0.635257 0.448759 0.590412 O\n0.889738 0.383249 0.781456 O\n0.878992 0.328804 0.476671 O\n0.864743 0.448759 0.090412 O\n0.162942 0.263603 0.698883 O\n0.610262 0.383249 0.281456 O\n0.384434 0.143548 0.882548 O\n0.668890 0.088893 0.774642 O\n0.337058 0.263603 0.198883 O\n0.401870 0.124390 0.545697 O\n0.115566 0.143548 0.382548 O\n0.831110 0.088893 0.274642 O\n0.098130 0.124390 0.045697 O\n",
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"formula_full": "Li32 Ti8 O28",
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{
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"structure_string": "Li1 Sm1 Au2\n1.0\n0.000000 3.496025 3.496025\n3.496025 0.000000 3.496025\n3.496025 3.496025 0.000000\nLi Sm Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"formula_full": "Li1 Sm1 Au2",
"formula_reduced": "LiSmAu2",
"formula_anonymous": "ABC2",
"energy": -15.90373426,
"energy_per_atom": -3.975933565,
"energy_above_hull": null,
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"energy_uncorrected": -15.90373426,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:42.732000Z",
"spacegroup": 225
},
{
"id": "mp-1344789",
"created_at": "2022-09-04T14:39:11.671698Z",
"structure_string": "Li2 Al2 Si6 O16\n1.0\n7.130415 0.000000 0.000000\n-0.932302 7.277744 0.000000\n-2.607980 -3.679992 6.123122\nLi Al Si O\n2 2 6 16\ndirect\n0.849639 0.970559 0.751344 Li\n0.150361 0.029441 0.248656 Li\n0.799625 0.309830 0.837972 Al\n0.200375 0.690170 0.162028 Al\n0.627757 0.763033 0.450314 Si\n0.372243 0.236967 0.549686 Si\n0.755530 0.644488 0.172860 Si\n0.244470 0.355512 0.827140 Si\n0.709205 0.205965 0.221142 Si\n0.290795 0.794035 0.778858 Si\n0.727403 0.984054 0.446667 O\n0.272597 0.015946 0.553333 O\n0.629846 0.189608 0.687688 O\n0.370154 0.810392 0.312312 O\n0.053673 0.243667 0.884625 O\n0.946327 0.756333 0.115375 O\n0.726918 0.699222 0.333998 O\n0.273082 0.300778 0.666002 O\n0.839414 0.174677 0.112637 O\n0.160586 0.825323 0.887363 O\n0.798201 0.384249 0.292296 O\n0.201799 0.615751 0.707704 O\n0.541686 0.733338 0.944083 O\n0.458314 0.266662 0.055917 O\n0.711085 0.580719 0.704093 O\n0.288915 0.419281 0.295907 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.572984688871344,
"density_atomic": 0.08182553496311111,
"volume": 317.74922109243056,
"volume_molar": 7.359732829996069,
"formula_full": "Li2 Al2 Si6 O16",
"formula_reduced": "LiAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -87.07918786,
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"total_magnetization": 0.0303286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.822000Z",
"spacegroup": 2
}
]
}