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{
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{
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"structure_string": "Y4 Si12\n1.0\n-3.616768 3.616768 5.426206\n3.616768 -3.616768 5.426206\n3.616768 3.616768 -5.426206\nY Si\n4 12\ndirect\n0.829023 0.829023 0.000000 Y\n0.170977 0.170977 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.328275 0.000000 0.328275 Si\n0.671725 0.000000 0.671725 Si\n0.000000 0.671725 0.671725 Si\n0.000000 0.328275 0.328275 Si\n0.201587 0.201587 0.627456 Si\n0.574131 0.574131 0.372544 Si\n0.201587 0.574131 0.000000 Si\n0.574131 0.201587 0.000000 Si\n0.798413 0.798413 0.372544 Si\n0.425869 0.425869 0.627456 Si\n0.798413 0.425869 0.000000 Si\n0.425869 0.798413 0.000000 Si\n",
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{
"id": "mp-29266",
"created_at": "2022-09-04T14:41:45.031500Z",
"structure_string": "Cs2 S2\n1.0\n-2.643030 3.677410 4.550948\n2.643030 -3.677410 4.550948\n2.643030 3.677410 -4.550948\nCs S\n2 2\ndirect\n0.772751 0.272751 0.500000 Cs\n0.227249 0.727249 0.500000 Cs\n0.144363 0.000000 0.144363 S\n0.855637 0.000000 0.855637 S\n",
"nsites": 4,
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},
{
"id": "mp-1978391",
"created_at": "2022-09-04T14:41:26.478787Z",
"structure_string": "Cu1 Te1\n1.0\n-1.948380 -2.641155 -2.014965\n-1.948380 2.641155 2.014965\n1.948380 2.641155 -2.014965\nCu Te\n1 1\ndirect\n0.750000 0.500000 0.250000 Cu\n0.750000 0.000000 0.750000 Te\n",
"nsites": 2,
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"spacegroup": 139
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{
"id": "mp-1223675",
"created_at": "2022-09-04T14:41:48.350948Z",
"structure_string": "Ir1 Pd1\n1.0\n4.573513 -1.379758 0.000000\n4.573513 1.379758 0.000000\n4.157262 0.000000 2.353281\nIr Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Pd\n",
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},
{
"id": "mp-1187415",
"created_at": "2022-09-04T14:41:32.872983Z",
"structure_string": "Tc6 Ge2\n1.0\n2.737030 -4.740675 0.000000\n2.737030 4.740675 0.000000\n0.000000 0.000000 4.478654\nTc Ge\n6 2\ndirect\n0.169650 0.339299 0.250000 Tc\n0.660701 0.830350 0.250000 Tc\n0.169650 0.830350 0.250000 Tc\n0.830350 0.660701 0.750000 Tc\n0.339299 0.169650 0.750000 Tc\n0.830350 0.169650 0.750000 Tc\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n",
"nsites": 8,
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"formula_full": "Tc6 Ge2",
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{
"id": "mp-1186370",
"created_at": "2022-09-04T14:41:33.206080Z",
"structure_string": "Ni6 Se2\n1.0\n2.576277 -4.462243 0.000000\n2.576277 4.462243 0.000000\n0.000000 0.000000 4.183437\nNi Se\n6 2\ndirect\n0.164096 0.328192 0.250000 Ni\n0.671808 0.835904 0.250000 Ni\n0.164096 0.835904 0.250000 Ni\n0.835904 0.671808 0.750000 Ni\n0.328192 0.164096 0.750000 Ni\n0.835904 0.164096 0.750000 Ni\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
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{
"id": "mp-1105118",
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"structure_string": "As8 O12\n1.0\n4.612469 0.000000 0.000000\n0.000000 8.827237 0.000000\n0.000000 2.392515 8.596732\nAs O\n8 12\ndirect\n0.795242 0.379561 0.084883 As\n0.295242 0.620439 0.915117 As\n0.941805 0.106589 0.894295 As\n0.441805 0.893411 0.105705 As\n0.409355 0.403624 0.615247 As\n0.909355 0.596376 0.384753 As\n0.370497 0.131103 0.435042 As\n0.870497 0.868897 0.564958 As\n0.674431 0.566415 0.953568 O\n0.174431 0.433585 0.046432 O\n0.737333 0.260092 0.949877 O\n0.237333 0.739908 0.050123 O\n0.644031 0.965643 0.922508 O\n0.144031 0.034357 0.077492 O\n0.740227 0.518690 0.577578 O\n0.240227 0.481310 0.422422 O\n0.548016 0.227514 0.570064 O\n0.048016 0.772486 0.429936 O\n0.186463 0.981157 0.590362 O\n0.686463 0.018843 0.409638 O\n",
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{
"id": "mp-1104877",
"created_at": "2022-09-04T14:41:37.044813Z",
"structure_string": "Lu6 Pt8\n1.0\n4.198985 -6.495761 0.000000\n4.198985 6.495761 0.000000\n-5.849850 0.000000 5.060202\nLu Pt\n6 8\ndirect\n0.974532 0.596269 0.720054 Lu\n0.720054 0.974532 0.596269 Lu\n0.596269 0.720054 0.974532 Lu\n0.025468 0.403731 0.279946 Lu\n0.279946 0.025468 0.403731 Lu\n0.403731 0.279946 0.025468 Lu\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.936165 0.770995 0.447180 Pt\n0.447180 0.936165 0.770995 Pt\n0.770995 0.447180 0.936165 Pt\n0.063835 0.229005 0.552820 Pt\n0.552820 0.063835 0.229005 Pt\n0.229005 0.552820 0.063835 Pt\n",
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"elements": [
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"density": 15.703492782788553,
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"volume": 276.04012172977326,
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"formula_full": "Lu6 Pt8",
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"spacegroup": 148
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{
"id": "mp-1227922",
"created_at": "2022-09-04T14:41:33.246601Z",
"structure_string": "Er12 Cd72\n1.0\n-7.798123 7.856175 7.960949\n7.798123 -7.856175 7.960949\n7.798123 7.856175 -7.960949\nEr Cd\n12 72\ndirect\n0.807245 0.509400 0.702155 Er\n0.192755 0.490600 0.297845 Er\n0.192755 0.894910 0.702155 Er\n0.807245 0.105090 0.297845 Er\n0.108606 0.302091 0.806515 Er\n0.891394 0.697909 0.193485 Er\n0.495576 0.302091 0.193485 Er\n0.504424 0.697909 0.806515 Er\n0.301224 0.189745 0.490969 Er\n0.698776 0.810255 0.509031 Er\n0.301224 0.810255 0.111480 Er\n0.698776 0.189745 0.888520 Er\n0.999709 0.678280 0.001835 Cd\n0.323555 0.321720 0.321429 Cd\n0.000291 0.002126 0.678571 Cd\n0.676445 0.997874 0.998165 Cd\n0.000291 0.321720 0.998165 Cd\n0.676445 0.678280 0.678571 Cd\n0.999709 0.997874 0.321429 Cd\n0.323555 0.002126 0.001835 Cd\n0.595773 0.249052 0.653278 Cd\n0.404227 0.750948 0.346722 Cd\n0.404227 0.057505 0.653278 Cd\n0.595773 0.942495 0.346722 Cd\n0.941225 0.346604 0.594621 Cd\n0.058775 0.653396 0.405379 Cd\n0.751984 0.346604 0.405379 Cd\n0.248016 0.653396 0.594621 Cd\n0.344959 0.404071 0.749030 Cd\n0.655041 0.595929 0.250970 Cd\n0.344959 0.595929 0.940888 Cd\n0.655041 0.404071 0.059112 Cd\n0.741835 0.647365 0.905530 Cd\n0.258165 0.352635 0.094470 Cd\n0.258165 0.163694 0.905530 Cd\n0.741835 0.836306 0.094470 Cd\n0.856699 0.090654 0.766046 Cd\n0.143301 0.909346 0.233954 Cd\n0.324608 0.090654 0.233954 Cd\n0.675392 0.909346 0.766046 Cd\n0.095375 0.241053 0.336429 Cd\n0.904625 0.758947 0.663571 Cd\n0.095375 0.758947 0.854322 Cd\n0.904625 0.241053 0.145678 Cd\n0.589520 0.589520 0.000000 Cd\n0.410480 0.410480 0.000000 Cd\n0.595212 0.000000 0.595212 Cd\n0.404788 0.000000 0.404788 Cd\n0.000000 0.404347 0.404347 Cd\n0.000000 0.595653 0.595653 Cd\n0.500000 0.309413 0.809413 Cd\n0.500000 0.690587 0.190587 Cd\n0.691348 0.191348 0.500000 Cd\n0.308652 0.808652 0.500000 Cd\n0.188269 0.500000 0.688269 Cd\n0.811731 0.500000 0.311731 Cd\n0.778463 0.455015 0.918601 Cd\n0.463586 0.544985 0.323448 Cd\n0.221537 0.140138 0.676552 Cd\n0.536414 0.859862 0.081399 Cd\n0.860300 0.084129 0.542692 Cd\n0.139700 0.682392 0.223829 Cd\n0.541437 0.317608 0.457308 Cd\n0.458563 0.915871 0.776171 Cd\n0.318886 0.459621 0.540412 Cd\n0.919208 0.778474 0.459588 Cd\n0.080792 0.540379 0.859265 Cd\n0.681114 0.221526 0.140735 Cd\n0.221537 0.544985 0.081399 Cd\n0.536414 0.455015 0.676552 Cd\n0.778463 0.859862 0.323448 Cd\n0.463586 0.140138 0.918601 Cd\n0.139700 0.915871 0.457308 Cd\n0.860300 0.317608 0.776171 Cd\n0.458563 0.682392 0.542692 Cd\n0.541437 0.084129 0.223829 Cd\n0.681114 0.540379 0.459588 Cd\n0.080792 0.221526 0.540412 Cd\n0.919208 0.459621 0.140735 Cd\n0.318886 0.778474 0.859265 Cd\n0.914754 0.824129 0.909375 Cd\n0.085246 0.175871 0.090625 Cd\n0.085246 0.994621 0.909375 Cd\n0.914754 0.005379 0.090625 Cd\n",
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{
"id": "mp-1226801",
"created_at": "2022-09-04T14:41:33.747213Z",
"structure_string": "Ce2 Si3\n1.0\n-1.948887 2.080572 6.974685\n1.948887 -2.080572 6.974685\n1.948887 2.080572 -6.974685\nCe Si\n2 3\ndirect\n0.627978 0.127978 0.500000 Ce\n0.875176 0.875176 0.000000 Ce\n0.462947 0.462947 0.000000 Si\n0.201968 0.701968 0.500000 Si\n0.295930 0.295930 0.000000 Si\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ce",
"Si"
],
"chemical_system": "Ce-Si",
"density": 5.350309804589661,
"density_atomic": 0.044199362619097286,
"volume": 113.12380323420416,
"volume_molar": 13.624949327658415,
"formula_full": "Ce2 Si3",
"formula_reduced": "Ce2Si3",
"formula_anonymous": "A2B3",
"energy": -30.82711464,
"energy_per_atom": -6.165422928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.04011464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9267137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.009000Z",
"spacegroup": 44
}
]
}