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{
"id": "mp-1105907",
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"structure_string": "Er12 Ni4\n1.0\n0.000000 0.000000 6.271036\n6.754259 0.000000 0.000000\n0.000000 9.455786 0.000000\nEr Ni\n12 4\ndirect\n0.320733 0.678501 0.065500 Er\n0.179267 0.178501 0.434500 Er\n0.679267 0.321499 0.565500 Er\n0.820733 0.821499 0.934500 Er\n0.679267 0.321499 0.934500 Er\n0.820733 0.821499 0.565500 Er\n0.320733 0.678501 0.434500 Er\n0.179267 0.178501 0.065500 Er\n0.861274 0.532716 0.250000 Er\n0.638726 0.032716 0.250000 Er\n0.138726 0.467284 0.750000 Er\n0.361274 0.967284 0.750000 Er\n0.056523 0.891768 0.250000 Ni\n0.443477 0.391768 0.250000 Ni\n0.943477 0.108232 0.750000 Ni\n0.556523 0.608232 0.750000 Ni\n",
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{
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{
"id": "mp-1184450",
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"structure_string": "Ga2 Pb6\n1.0\n3.408252 -5.903266 0.000000\n3.408252 5.903266 0.000000\n0.000000 0.000000 5.816420\nGa Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.169936 0.339872 0.250000 Pb\n0.660128 0.830064 0.250000 Pb\n0.169936 0.830064 0.250000 Pb\n0.830064 0.660128 0.750000 Pb\n0.339872 0.169936 0.750000 Pb\n0.830064 0.169936 0.750000 Pb\n",
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{
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"structure_string": "Zr6 I24\n1.0\n8.852047 0.000000 0.000000\n0.000000 8.940146 0.000000\n0.000000 4.077146 18.094602\nZr I\n6 24\ndirect\n0.878805 0.810263 0.582487 Zr\n0.121195 0.189737 0.417513 Zr\n0.610304 0.000000 0.750000 Zr\n0.878805 0.189737 0.917513 Zr\n0.121195 0.810263 0.082487 Zr\n0.389696 0.000000 0.250000 Zr\n0.108598 0.396820 0.907635 I\n0.589126 0.764031 0.258542 I\n0.116848 0.065546 0.575798 I\n0.357755 0.379460 0.427803 I\n0.126143 0.780064 0.241452 I\n0.126143 0.219936 0.258548 I\n0.116848 0.934454 0.924202 I\n0.410874 0.235969 0.741458 I\n0.891402 0.603180 0.092365 I\n0.873857 0.219936 0.758548 I\n0.410874 0.764031 0.758542 I\n0.891402 0.396820 0.407635 I\n0.589126 0.235969 0.241458 I\n0.659164 0.072010 0.591396 I\n0.340836 0.927990 0.408604 I\n0.873857 0.780064 0.741452 I\n0.108598 0.603180 0.592365 I\n0.642245 0.379460 0.927803 I\n0.340836 0.072010 0.091396 I\n0.883152 0.065546 0.075798 I\n0.642245 0.620540 0.572197 I\n0.659164 0.927990 0.908604 I\n0.357755 0.620540 0.072197 I\n0.883152 0.934454 0.424202 I\n",
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{
"id": "mp-29172",
"created_at": "2022-09-04T14:46:59.121841Z",
"structure_string": "Se4 F16\n1.0\n5.389344 0.000000 0.000000\n0.000000 5.778881 0.000000\n0.000000 0.000000 11.066188\nSe F\n4 16\ndirect\n0.340445 0.901319 0.123472 Se\n0.840445 0.598681 0.876528 Se\n0.659555 0.401319 0.376528 Se\n0.159555 0.098681 0.623472 Se\n0.160957 0.664381 0.047739 F\n0.660957 0.835619 0.952261 F\n0.839043 0.164381 0.452261 F\n0.339043 0.335619 0.547739 F\n0.278710 0.910038 0.515983 F\n0.778710 0.589962 0.484017 F\n0.721290 0.410038 0.984017 F\n0.221290 0.089962 0.015983 F\n0.407137 0.068470 0.722821 F\n0.907137 0.431530 0.277179 F\n0.592863 0.568470 0.777179 F\n0.092863 0.931530 0.222821 F\n0.013983 0.841171 0.697565 F\n0.513983 0.658829 0.302435 F\n0.986017 0.341171 0.802435 F\n0.486017 0.158829 0.197565 F\n",
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"formula_full": "Se4 F16",
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{
"id": "mp-2206",
"created_at": "2022-09-04T14:46:59.110689Z",
"structure_string": "Lu2 Co4\n1.0\n0.000000 3.535742 3.535742\n3.535742 0.000000 3.535742\n3.535742 3.535742 0.000000\nLu Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
"nsites": 6,
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"density": 11.00089426267747,
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{
"id": "mp-974832",
"created_at": "2022-09-04T14:46:56.305734Z",
"structure_string": "Rb3 Pb1\n1.0\n0.000000 4.749129 4.749129\n4.749129 0.000000 4.749129\n4.749129 4.749129 0.000000\nRb Pb\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-1075693",
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"structure_string": "Mg10 Si18\n1.0\n7.606799 0.000000 0.000000\n3.778542 6.673121 0.000000\n1.692399 2.436783 9.590076\nMg Si\n10 18\ndirect\n0.514030 0.967028 0.714736 Mg\n0.164128 0.885232 0.356603 Mg\n0.376821 0.410741 0.532916 Mg\n0.722548 0.499185 0.391924 Mg\n0.124869 0.186099 0.537849 Mg\n0.880310 0.688959 0.555739 Mg\n0.363749 0.973325 0.057926 Mg\n0.784290 0.950128 0.913696 Mg\n0.874618 0.215179 0.062449 Mg\n0.464533 0.605104 0.919157 Mg\n0.770966 0.844639 0.217672 Si\n0.118379 0.537656 0.975027 Si\n0.722881 0.119345 0.361126 Si\n0.127510 0.793506 0.695867 Si\n0.447159 0.518322 0.229123 Si\n0.717770 0.363488 0.721635 Si\n0.489117 0.232043 0.122723 Si\n0.831267 0.592828 0.852157 Si\n0.125948 0.296938 0.198408 Si\n0.805764 0.098027 0.594393 Si\n0.126090 0.999132 0.848632 Si\n0.111372 0.779056 0.097928 Si\n0.490936 0.974791 0.399879 Si\n0.130336 0.325474 0.760942 Si\n0.429272 0.296841 0.852751 Si\n0.720993 0.612398 0.104890 Si\n0.468241 0.703394 0.592011 Si\n0.096208 0.531267 0.331614 Si\n",
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{
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"structure_string": "Si2 O4\n1.0\n-2.364626 2.881011 3.125430\n2.364626 -2.881011 3.125430\n2.364626 2.881011 -3.125430\nSi O\n2 4\ndirect\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.985331 0.632577 0.352754 O\n0.720177 0.867423 0.852754 O\n0.279823 0.132577 0.147246 O\n0.014669 0.367423 0.647246 O\n",
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{
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{
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"structure_string": "Bi4 O8\n1.0\n3.987830 -3.909984 0.000000\n3.987830 3.909984 0.000000\n0.154173 0.000000 5.582741\nBi O\n4 8\ndirect\n0.855111 0.855111 0.855111 Bi\n0.868487 0.366144 0.366144 Bi\n0.366144 0.366144 0.868487 Bi\n0.366144 0.868487 0.366144 Bi\n0.583048 0.138942 0.583048 O\n0.583048 0.583048 0.138942 O\n0.138943 0.583048 0.583048 O\n0.642305 0.642305 0.642305 O\n0.160284 0.160284 0.160284 O\n0.652030 0.080952 0.080952 O\n0.080952 0.080952 0.652030 O\n0.080952 0.652030 0.080952 O\n",
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"id": "mp-32800",
"created_at": "2022-09-04T14:46:59.055850Z",
"structure_string": "Ac16 S24\n1.0\n-4.538373 4.538373 13.536300\n4.538373 -4.538373 13.536300\n4.538373 4.538373 -13.536300\nAc S\n16 24\ndirect\n0.854786 0.952212 0.383585 Ac\n0.164409 0.164409 0.000000 Ac\n0.875000 0.504301 0.129301 Ac\n0.181372 0.297788 0.402573 Ac\n0.585591 0.085591 0.500000 Ac\n0.895214 0.778799 0.597427 Ac\n0.375000 0.745699 0.870699 Ac\n0.221201 0.818628 0.116415 Ac\n0.914409 0.414409 0.500000 Ac\n0.495699 0.625000 0.370699 Ac\n0.702212 0.104786 0.883585 Ac\n0.254301 0.125000 0.629301 Ac\n0.835591 0.835591 0.000000 Ac\n0.528799 0.145214 0.097427 Ac\n0.047788 0.431372 0.902573 Ac\n0.568628 0.471201 0.616415 Ac\n0.506568 0.112282 0.252785 S\n0.071110 0.827031 0.609537 S\n0.859496 0.253782 0.747215 S\n0.890504 0.137718 0.894286 S\n0.243432 0.996218 0.105714 S\n0.217494 0.461573 0.390463 S\n0.852379 0.434978 0.253765 S\n0.532506 0.422969 0.744079 S\n0.401386 0.147621 0.582599 S\n0.181213 0.598614 0.746235 S\n0.678890 0.788427 0.255921 S\n0.211573 0.467494 0.890463 S\n0.577031 0.321110 0.109537 S\n0.565022 0.818787 0.417401 S\n0.172969 0.782506 0.244079 S\n0.862282 0.756568 0.752785 S\n0.746218 0.493432 0.605714 S\n0.538427 0.928890 0.755921 S\n0.003782 0.109496 0.247215 S\n0.568787 0.815022 0.917401 S\n0.897621 0.651386 0.082599 S\n0.887718 0.140504 0.394286 S\n0.184978 0.102379 0.753765 S\n0.348614 0.431213 0.246235 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ac",
"S"
],
"chemical_system": "Ac-S",
"density": 6.55383325786407,
"density_atomic": 0.035867380119835826,
"volume": 1115.2194519464972,
"volume_molar": 16.790021294779653,
"formula_full": "Ac16 S24",
"formula_reduced": "Ac2S3",
"formula_anonymous": "A2B3",
"energy": -263.61101817,
"energy_per_atom": -6.59027545425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.53901817,
"band_gap": 2.2729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.543000Z",
"spacegroup": 122
}
]
}