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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:19.412260Z",
"structure_string": "Li2 Ge2 N2\n1.0\n3.012385 0.000000 0.000000\n-1.506193 2.608856 0.000000\n0.000000 0.000000 9.419459\nLi Ge N\n2 2 2\ndirect\n0.666673 0.333346 0.743392 Li\n0.333327 0.666654 0.243392 Li\n0.999997 0.999993 0.498023 Ge\n0.000003 0.000007 0.998023 Ge\n0.333328 0.666655 0.603223 N\n0.666672 0.333345 0.103223 N\n",
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{
"id": "mp-1187121",
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"structure_string": "Sr2 Mg1 In1\n1.0\n0.000000 4.114194 4.114194\n4.114194 0.000000 4.114194\n4.114194 4.114194 0.000000\nSr Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n",
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{
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{
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{
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"structure_string": "Sr1 Ca7 Ti1 Mn7 O23\n1.0\n7.652431 -0.014366 0.004718\n-0.014366 7.652431 0.004718\n0.004972 0.004972 7.649772\nSr Ca Ti Mn O\n1 7 1 7 23\ndirect\n0.259221 0.259221 0.250631 Sr\n0.255548 0.255548 0.747168 Ca\n0.263236 0.728217 0.250277 Ca\n0.267392 0.745612 0.747455 Ca\n0.728217 0.263236 0.250277 Ca\n0.745612 0.267392 0.747455 Ca\n0.747676 0.747676 0.250932 Ca\n0.728915 0.728915 0.748873 Ca\n0.991164 0.991164 0.975029 Ti\n0.997853 0.997853 0.506400 Mn\n0.000821 0.502247 0.001257 Mn\n0.000640 0.504461 0.499696 Mn\n0.502247 0.000821 0.001257 Mn\n0.504461 0.000640 0.499696 Mn\n0.501579 0.501579 0.999303 Mn\n0.501815 0.501815 0.500966 Mn\n0.943239 0.943239 0.755349 O\n0.976191 0.445158 0.251029 O\n0.019815 0.559274 0.750503 O\n0.445158 0.976191 0.251029 O\n0.559274 0.019815 0.750503 O\n0.522757 0.522757 0.250314 O\n0.478389 0.478389 0.750425 O\n0.250619 0.002943 0.960908 O\n0.251242 0.002932 0.548916 O\n0.250775 0.506155 0.022108 O\n0.251260 0.506134 0.480444 O\n0.755396 0.005933 0.060867 O\n0.755363 0.006459 0.433576 O\n0.752464 0.504152 0.973785 O\n0.752114 0.504838 0.526484 O\n0.002943 0.250619 0.960908 O\n0.002932 0.251242 0.548916 O\n0.005933 0.755396 0.060867 O\n0.006459 0.755363 0.433576 O\n0.506155 0.250775 0.022108 O\n0.506134 0.251260 0.480444 O\n0.504152 0.752464 0.973785 O\n0.504838 0.752114 0.526484 O\n",
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"structure_string": "Ba1 Mg6 Ni1\n1.0\n3.131115 -7.408281 0.000000\n3.131115 7.408281 0.000000\n0.000000 0.000000 4.506993\nBa Mg Ni\n1 6 1\ndirect\n0.279445 0.720555 0.500000 Ba\n0.206392 0.300412 0.000000 Mg\n0.699588 0.793608 0.000000 Mg\n0.690509 0.309491 0.000000 Mg\n0.317164 0.165154 0.500000 Mg\n0.834846 0.682836 0.500000 Mg\n0.870484 0.129516 0.500000 Mg\n0.101572 0.898428 0.000000 Ni\n",
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{
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{
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"structure_string": "Ba38 In18 N18\n1.0\n-8.059687 0.000000 0.000000\n-0.007409 -10.278595 0.000000\n3.997550 3.541405 29.013486\nBa In N\n38 18 18\ndirect\n0.942730 0.127480 0.882987 Ba\n0.289982 0.189373 0.127469 Ba\n0.753347 0.996111 0.504666 Ba\n0.785974 0.360929 0.574657 Ba\n0.862172 0.306483 0.717558 Ba\n0.953197 0.946521 0.380970 Ba\n0.057341 0.871550 0.117347 Ba\n0.338724 0.959589 0.234495 Ba\n0.212835 0.639017 0.425139 Ba\n0.048153 0.053826 0.618902 Ba\n0.986998 0.321884 0.463690 Ba\n0.710434 0.810251 0.872236 Ba\n0.661415 0.040623 0.765426 Ba\n0.828140 0.796543 0.656852 Ba\n0.428702 0.944093 0.380617 Ba\n0.163098 0.809163 0.872282 Ba\n0.228590 0.999113 0.000040 Ba\n0.680234 0.418356 0.837147 Ba\n0.572379 0.055051 0.619322 Ba\n0.837934 0.190329 0.127755 Ba\n0.771114 0.999777 0.000051 Ba\n0.322625 0.580834 0.162672 Ba\n0.885253 0.671985 0.770596 Ba\n0.106666 0.037572 0.764920 Ba\n0.842108 0.581239 0.162621 Ba\n0.024086 0.373080 0.048019 Ba\n0.714748 0.650397 0.426382 Ba\n0.524264 0.678944 0.535798 Ba\n0.012141 0.676788 0.535939 Ba\n0.286175 0.349735 0.573105 Ba\n0.174395 0.202939 0.342898 Ba\n0.160035 0.417625 0.837397 Ba\n0.476134 0.323527 0.463730 Ba\n0.115943 0.327434 0.229219 Ba\n0.248939 0.004174 0.495243 Ba\n0.975638 0.626195 0.951743 Ba\n0.892726 0.962104 0.235157 Ba\n0.139787 0.693345 0.282273 Ba\n0.641767 0.651177 0.277265 In\n0.332003 0.666475 0.044537 In\n0.666102 0.220145 0.332116 In\n0.336205 0.779870 0.667438 In\n0.287203 0.332001 0.955474 In\n0.711842 0.665371 0.044300 In\n0.541300 0.535681 0.674239 In\n0.667731 0.334083 0.954999 In\n0.134268 0.537255 0.674104 In\n0.868365 0.461756 0.325462 In\n0.619129 0.339302 0.235678 In\n0.381852 0.661226 0.763974 In\n0.474268 0.596313 0.951929 In\n0.460313 0.464255 0.325472 In\n0.361860 0.349597 0.723202 In\n0.446117 0.130405 0.890579 In\n0.555052 0.866689 0.110187 In\n0.523156 0.401861 0.047549 In\n0.092420 0.089571 0.186149 N\n0.473702 0.808895 0.453855 N\n0.903279 0.253923 0.804269 N\n0.073255 0.397628 0.144357 N\n0.018060 0.190980 0.545916 N\n0.526743 0.189927 0.546100 N\n0.751380 0.513482 0.506302 N\n0.028986 0.108303 0.058726 N\n0.982602 0.809159 0.454597 N\n0.152134 0.943202 0.307246 N\n0.907098 0.909890 0.813822 N\n0.245014 0.485317 0.493004 N\n0.848499 0.056561 0.692465 N\n0.928979 0.601417 0.855403 N\n0.098834 0.744815 0.195546 N\n0.970686 0.891878 0.941068 N\n0.209728 0.116346 0.419372 N\n0.790274 0.881983 0.580249 N\n",
"nsites": 74,
"nelements": 3,
"elements": [
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"In",
"N"
],
"chemical_system": "Ba-In-N",
"density": 5.207285166761715,
"density_atomic": 0.030787886472162396,
"volume": 2403.5427071913127,
"volume_molar": 19.560097980239934,
"formula_full": "Ba38 In18 N18",
"formula_reduced": "Ba19(InN)9",
"formula_anonymous": "A9B9C19",
"energy": -310.44299163,
"energy_per_atom": -4.1951755625675675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.94499163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0799323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.206000Z",
"spacegroup": 1
},
{
"id": "mp-1188159",
"created_at": "2022-09-04T14:46:18.783735Z",
"structure_string": "Zr10 Cu2 Bi6\n1.0\n4.418742 -7.653486 0.000000\n4.418742 7.653486 0.000000\n0.000000 0.000000 5.921469\nZr Cu Bi\n10 2 6\ndirect\n0.738599 0.000000 0.250000 Zr\n0.000000 0.738599 0.250000 Zr\n0.261401 0.261401 0.250000 Zr\n0.261401 0.000000 0.750000 Zr\n0.000000 0.261401 0.750000 Zr\n0.738599 0.738599 0.750000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.384624 0.000000 0.250000 Bi\n0.000000 0.384624 0.250000 Bi\n0.615376 0.615376 0.250000 Bi\n0.615376 0.000000 0.750000 Bi\n0.000000 0.615376 0.750000 Bi\n0.384624 0.384624 0.750000 Bi\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Cu-Zr",
"density": 9.50771959838015,
"density_atomic": 0.04494228116922553,
"volume": 400.51371518554777,
"volume_molar": 13.399722050877322,
"formula_full": "Zr10 Cu2 Bi6",
"formula_reduced": "Zr5CuBi3",
"formula_anonymous": "AB3C5",
"energy": -124.11332376,
"energy_per_atom": -6.895184653333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -124.11332376,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0222166,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.727000Z",
"spacegroup": 193
}
]
}