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{
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{
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{
"id": "mp-435",
"created_at": "2022-09-04T14:39:57.339280Z",
"structure_string": "Th1 Sn3\n1.0\n4.766161 0.000000 0.000000\n0.000000 4.766161 0.000000\n0.000000 0.000000 4.766161\nTh Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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{
"id": "mp-972183",
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"structure_string": "Zr1 Ga1 Pd2\n1.0\n0.000000 3.236039 3.236039\n3.236039 0.000000 3.236039\n3.236039 3.236039 0.000000\nZr Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-1217688",
"created_at": "2022-09-04T14:39:50.063672Z",
"structure_string": "Tb2 Zn1 Cu1 Si2\n1.0\n0.000000 0.000000 -4.040588\n-2.040116 -3.539165 0.000000\n-6.126893 3.542942 0.000000\nTb Zn Cu Si\n2 1 1 2\ndirect\n0.000000 0.999989 0.003330 Tb\n0.000000 0.499916 0.496630 Tb\n0.500000 0.500222 0.835173 Zn\n0.500000 0.000120 0.332216 Cu\n0.500000 0.499782 0.172802 Si\n0.500000 0.999770 0.659849 Si\n",
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"spacegroup": 25
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{
"id": "mp-1094670",
"created_at": "2022-09-04T14:40:02.277928Z",
"structure_string": "Li1 Mg3\n1.0\n4.428682 0.000000 0.000000\n0.000000 4.428682 0.000000\n0.000000 0.000000 4.428682\nLi Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
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{
"id": "mp-1190589",
"created_at": "2022-09-04T14:40:02.282242Z",
"structure_string": "Tm2 Mn12 P7\n1.0\n4.627974 -8.015886 0.000000\n4.627974 8.015886 0.000000\n0.000000 0.000000 3.581408\nTm Mn P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.500000 Tm\n0.710241 0.617751 0.000000 Mn\n0.382249 0.092490 0.000000 Mn\n0.907510 0.289759 0.000000 Mn\n0.213719 0.390051 0.000000 Mn\n0.609949 0.823668 0.000000 Mn\n0.176332 0.786281 0.000000 Mn\n0.288894 0.230005 0.500000 Mn\n0.769995 0.058888 0.500000 Mn\n0.941112 0.711106 0.500000 Mn\n0.458485 0.563768 0.500000 Mn\n0.436232 0.894718 0.500000 Mn\n0.105282 0.541515 0.500000 Mn\n0.454961 0.376218 0.000000 P\n0.623782 0.078743 0.000000 P\n0.921257 0.545039 0.000000 P\n0.052146 0.257336 0.500000 P\n0.742664 0.794811 0.500000 P\n0.205189 0.947854 0.500000 P\n0.333333 0.666667 0.000000 P\n",
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"formula_full": "Tm2 Mn12 P7",
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{
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"structure_string": "Ca2 Fe8 O18\n1.0\n8.363575 0.000000 0.000000\n0.000000 8.363575 0.000000\n0.000000 0.000000 5.437640\nCa Fe O\n2 8 18\ndirect\n0.500000 0.000000 0.832457 Ca\n0.000000 0.500000 0.167543 Ca\n0.214490 0.908371 0.376404 Fe\n0.908371 0.785510 0.623596 Fe\n0.408371 0.285510 0.376404 Fe\n0.714490 0.408371 0.623596 Fe\n0.785510 0.091629 0.376404 Fe\n0.591629 0.714490 0.376404 Fe\n0.285510 0.591629 0.623596 Fe\n0.091629 0.214490 0.623596 Fe\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.076054 0.269512 0.943577 O\n0.230488 0.576054 0.943577 O\n0.769512 0.423946 0.943577 O\n0.923946 0.730488 0.943577 O\n0.423946 0.230488 0.056423 O\n0.269512 0.923946 0.056423 O\n0.730488 0.076054 0.056423 O\n0.576054 0.769512 0.056423 O\n0.706202 0.895469 0.535409 O\n0.604531 0.206202 0.535409 O\n0.395469 0.793798 0.535409 O\n0.293798 0.104531 0.535409 O\n0.206202 0.395469 0.464591 O\n0.895469 0.293798 0.464591 O\n0.104531 0.706202 0.464591 O\n0.793798 0.604531 0.464591 O\n",
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{
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{
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{
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"structure_string": "Sr2 Tb1 Hf1 O6\n1.0\n0.000000 -4.281742 -4.281742\n4.281742 0.000000 -4.281742\n4.281742 -4.281742 0.000000\nSr Tb Hf O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Hf\n0.759056 0.240944 0.240944 O\n0.240944 0.759056 0.759056 O\n0.759056 0.240944 0.759056 O\n0.240944 0.759056 0.240944 O\n0.759056 0.759056 0.240944 O\n0.240944 0.240944 0.759056 O\n",
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"id": "mp-1226306",
"created_at": "2022-09-04T14:40:02.293902Z",
"structure_string": "Cr4 Bi4 Te4 O24\n1.0\n-2.625219 -4.547709 0.000123\n-7.876863 4.548406 -0.000369\n-0.000236 0.000409 -10.041898\nCr Bi Te O\n4 4 4 24\ndirect\n0.500042 0.833347 0.750000 Cr\n0.499958 0.166653 0.250000 Cr\n0.000042 0.333347 0.750000 Cr\n0.999958 0.666653 0.250000 Cr\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.500097 0.166699 0.750000 Te\n0.000097 0.666699 0.750000 Te\n0.999903 0.333301 0.250000 Te\n0.499903 0.833301 0.250000 Te\n0.631455 0.004419 0.641717 O\n0.131455 0.504419 0.641717 O\n0.677736 0.313519 0.641739 O\n0.177736 0.813519 0.641739 O\n0.190927 0.182103 0.641734 O\n0.690927 0.682103 0.641734 O\n0.177645 0.186482 0.141717 O\n0.677645 0.686482 0.141717 O\n0.131382 0.495588 0.141734 O\n0.631382 0.995588 0.141734 O\n0.690854 0.317891 0.141739 O\n0.190854 0.817891 0.141739 O\n0.868545 0.495581 0.358283 O\n0.368545 0.995581 0.358283 O\n0.822264 0.186481 0.358261 O\n0.322264 0.686481 0.358261 O\n0.309073 0.317897 0.358266 O\n0.809073 0.817897 0.358266 O\n0.322355 0.313518 0.858283 O\n0.822355 0.813518 0.858283 O\n0.368618 0.004412 0.858266 O\n0.868618 0.504412 0.858266 O\n0.809146 0.182109 0.858261 O\n0.309146 0.682109 0.858261 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cr",
"Bi",
"Te",
"O"
],
"chemical_system": "Bi-Cr-O-Te",
"density": 6.710698019477062,
"density_atomic": 0.07505886374702112,
"volume": 479.62356746212726,
"volume_molar": 8.02322398630635,
"formula_full": "Cr4 Bi4 Te4 O24",
"formula_reduced": "CrBiTeO6",
"formula_anonymous": "ABCD6",
"energy": -252.62074426,
"energy_per_atom": -7.017242896111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.13674426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.763000Z",
"spacegroup": 163
}
]
}