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{
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{
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{
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"structure_string": "Ba1 Ce2 Eu1 O6\n1.0\n4.448923 0.000000 -0.000000\n-0.000000 4.448923 0.000000\n-0.000000 -0.000000 8.888159\nBa Ce Eu O\n1 2 1 6\ndirect\n0.500000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.747550 Ce\n0.000000 0.000000 0.252450 Ce\n0.500000 0.500000 0.500000 Eu\n0.500000 0.000000 0.745295 O\n0.500000 -0.000000 0.254705 O\n0.000000 -0.000000 0.500000 O\n0.000000 -0.000000 -0.000000 O\n-0.000000 0.500000 0.745295 O\n0.000000 0.500000 0.254705 O\n",
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"formula_full": "Ba1 Ce2 Eu1 O6",
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},
{
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{
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"structure_string": "Ba2 Ce4 Eu2 O12\n1.0\n0.000000 6.211992 0.000000\n0.000000 0.000000 6.218923\n8.816025 0.000000 0.000000\nBa Ce Eu O\n2 4 2 12\ndirect\n0.242839 0.526497 0.000000 Ba\n0.757161 0.026497 0.000000 Ba\n0.750413 0.498891 0.744285 Ce\n0.249587 -0.001109 0.744285 Ce\n0.750413 0.498891 0.255715 Ce\n0.249587 -0.001109 0.255715 Ce\n0.744163 0.968778 0.500000 Eu\n0.255837 0.468778 0.500000 Eu\n0.325888 0.984281 0.000000 O\n0.859291 0.531434 0.500000 O\n0.140709 0.031434 0.500000 O\n0.674112 0.484281 0.000000 O\n0.545321 0.202548 0.687894 O\n0.042795 0.293066 0.787067 O\n0.957205 0.793066 0.212933 O\n0.454679 0.702548 0.312106 O\n0.957205 0.793066 0.787067 O\n0.454679 0.702548 0.687894 O\n0.545321 0.202548 0.312106 O\n0.042795 0.293066 0.212933 O\n",
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{
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"created_at": "2022-09-04T14:40:04.004001Z",
"structure_string": "Ba2 Ce4 Co2 S10\n1.0\n-3.879618 3.879618 6.704079\n3.879618 -3.879618 6.704079\n3.879618 3.879618 -6.704079\nBa Ce Co S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.837956 0.662044 0.500000 Ce\n0.662044 0.162044 0.824089 Ce\n0.337956 0.837956 0.175911 Ce\n0.162044 0.337956 0.500000 Ce\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.988729 0.488729 0.209369 S\n0.720640 0.220640 0.209369 S\n0.011271 0.511271 0.790631 S\n0.511271 0.720640 0.500000 S\n0.220640 0.011271 0.500000 S\n0.488729 0.279360 0.500000 S\n0.779360 0.988729 0.500000 S\n0.279360 0.779360 0.790631 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
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{
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"structure_string": "Ba1 Ce1\n1.0\n1.958947 -3.392996 0.000000\n1.958947 3.392996 0.000000\n0.000000 0.000000 6.619631\nBa Ce\n1 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ce\n",
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{
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"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n0.000000 11.009866 11.182128\n6.666119 0.000000 11.182128\n6.666119 11.009866 0.000000\nBa Cd Sn S\n8 8 8 32\ndirect\n0.248918 0.746688 0.248174 Ba\n0.756220 0.248174 0.746688 Ba\n0.001826 0.493780 0.001082 Ba\n0.503312 0.001082 0.493780 Ba\n0.254523 0.745477 0.745477 Ba\n0.504523 0.995477 0.995477 Ba\n0.750447 0.249553 0.249553 Ba\n0.000447 0.499553 0.499553 Ba\n0.919067 0.830407 0.229264 Cd\n0.419593 0.330933 0.228738 Cd\n0.020736 0.228738 0.330933 Cd\n0.021262 0.229264 0.830407 Cd\n0.986501 0.762000 0.736134 Cd\n0.515365 0.736134 0.762000 Cd\n0.513866 0.734635 0.263499 Cd\n0.488000 0.263499 0.734635 Cd\n0.346858 0.403059 0.515876 Sn\n0.264126 0.485259 0.012801 Sn\n0.764741 0.985874 0.012186 Sn\n0.237199 0.012186 0.985874 Sn\n0.734207 0.515876 0.403059 Sn\n0.846941 0.903142 0.515793 Sn\n0.734124 0.515793 0.903142 Sn\n0.237814 0.012801 0.485259 Sn\n0.954291 0.963550 0.302720 S\n0.779438 0.302720 0.963550 S\n0.947280 0.470562 0.295709 S\n0.286450 0.295709 0.470562 S\n0.444244 0.973620 0.795409 S\n0.786727 0.795409 0.973620 S\n0.454591 0.463273 0.805756 S\n0.276380 0.805756 0.463273 S\n0.071104 0.677695 0.018695 S\n0.232507 0.018695 0.677695 S\n0.231305 0.017493 0.178896 S\n0.572305 0.178896 0.017493 S\n0.032105 0.716534 0.524727 S\n0.726634 0.524727 0.716534 S\n0.725273 0.523366 0.217895 S\n0.533466 0.217895 0.523366 S\n0.197432 0.549973 0.718808 S\n0.533787 0.718808 0.549973 S\n0.531192 0.716213 0.052568 S\n0.700027 0.052568 0.716213 S\n0.221295 0.526216 0.215915 S\n0.036574 0.215915 0.526216 S\n0.034085 0.213426 0.028705 S\n0.723784 0.028705 0.213426 S\n0.955929 0.961048 0.803590 S\n0.279433 0.803590 0.961048 S\n0.446410 0.970567 0.294071 S\n0.288952 0.294071 0.970567 S\n0.784191 0.797172 0.472838 S\n0.945799 0.472838 0.797172 S\n0.777162 0.304201 0.465809 S\n0.452828 0.465809 0.304201 S\n",
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{
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.884000Z",
"spacegroup": 139
},
{
"id": "mp-8150",
"created_at": "2022-09-04T14:41:06.118536Z",
"structure_string": "Ba1 Cd2 Sb2\n1.0\n2.436532 -4.220197 0.000000\n2.436532 4.220197 0.000000\n0.000000 0.000000 8.171563\nBa Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.632757 Cd\n0.333333 0.666667 0.367243 Cd\n0.666667 0.333333 0.263130 Sb\n0.333333 0.666667 0.736870 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.9847287345109885,
"density_atomic": 0.029752949929827018,
"volume": 168.05056344976242,
"volume_molar": 20.24048295783561,
"formula_full": "Ba1 Cd2 Sb2",
"formula_reduced": "Ba(CdSb)2",
"formula_anonymous": "AB2C2",
"energy": -15.11659029,
"energy_per_atom": -3.023318058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.732590289999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.871000Z",
"spacegroup": 164
}
]
}