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{
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"results": [
{
"id": "mp-557748",
"created_at": "2022-09-04T14:47:11.004257Z",
"structure_string": "Sb8 Ir8 C16 O16 F48\n1.0\n13.233113 0.000000 0.000000\n0.000000 13.233113 0.000000\n0.000000 0.000000 9.738983\nSb Ir C O F\n8 8 16 16 48\ndirect\n0.947322 0.700567 0.397793 Sb\n0.552678 0.200567 0.897793 Sb\n0.700567 0.052678 0.602207 Sb\n0.200567 0.447322 0.102207 Sb\n0.447322 0.799433 0.897793 Sb\n0.299433 0.947322 0.602207 Sb\n0.052678 0.299433 0.397793 Sb\n0.799433 0.552678 0.102207 Sb\n0.085071 0.085431 0.073654 Ir\n0.914929 0.914569 0.073654 Ir\n0.585431 0.585071 0.426346 Ir\n0.585071 0.414569 0.573654 Ir\n0.414929 0.585431 0.573654 Ir\n0.414569 0.414929 0.426346 Ir\n0.914569 0.085071 0.926346 Ir\n0.085431 0.914929 0.926346 Ir\n0.066765 0.789276 0.835371 C\n0.433235 0.289276 0.335371 C\n0.657023 0.649803 0.563263 C\n0.210724 0.066765 0.164629 C\n0.566765 0.710724 0.335371 C\n0.933235 0.210724 0.835371 C\n0.350197 0.657023 0.436737 C\n0.157023 0.850197 0.063263 C\n0.842977 0.149803 0.063263 C\n0.649803 0.342977 0.436737 C\n0.789276 0.933235 0.164629 C\n0.289276 0.566765 0.664629 C\n0.149803 0.157023 0.936737 C\n0.850197 0.842977 0.936737 C\n0.710724 0.433235 0.664629 C\n0.342977 0.350197 0.563263 C\n0.700672 0.688135 0.651506 O\n0.555348 0.789661 0.288374 O\n0.311865 0.700672 0.348494 O\n0.789661 0.444652 0.711626 O\n0.944652 0.289661 0.788374 O\n0.299328 0.311865 0.651506 O\n0.289661 0.055348 0.211626 O\n0.188135 0.200672 0.848494 O\n0.444652 0.210339 0.288374 O\n0.710339 0.944652 0.211626 O\n0.688135 0.299328 0.348494 O\n0.210339 0.555348 0.711626 O\n0.055348 0.710339 0.788374 O\n0.811865 0.799328 0.848494 O\n0.200672 0.811865 0.151506 O\n0.799328 0.188135 0.151506 O\n0.405817 0.905817 0.750000 F\n0.400634 0.894742 0.028474 F\n0.987068 0.801795 0.523746 F\n0.000000 0.000000 0.786976 F\n0.017785 0.219100 0.237733 F\n0.280900 0.482215 0.262267 F\n0.500000 0.500000 0.286976 F\n0.982215 0.780900 0.237733 F\n0.076289 0.639179 0.391640 F\n0.394742 0.900634 0.471526 F\n0.752890 0.186375 0.618354 F\n0.639179 0.923711 0.608360 F\n0.247110 0.813625 0.618354 F\n0.594183 0.094183 0.750000 F\n0.813625 0.752890 0.381646 F\n0.860821 0.423711 0.108360 F\n0.780900 0.017785 0.762267 F\n0.905817 0.594183 0.250000 F\n0.094183 0.405817 0.250000 F\n0.198205 0.987068 0.476254 F\n0.487068 0.698205 0.023746 F\n0.605258 0.099366 0.471526 F\n0.186375 0.247110 0.381646 F\n0.360821 0.076289 0.608360 F\n0.000000 0.000000 0.213024 F\n0.219100 0.982215 0.762267 F\n0.139179 0.576289 0.108360 F\n0.698205 0.512932 0.976254 F\n0.301795 0.487068 0.976254 F\n0.252890 0.313625 0.118354 F\n0.894742 0.599366 0.971526 F\n0.105258 0.400634 0.971526 F\n0.099366 0.394742 0.528474 F\n0.801795 0.012932 0.476254 F\n0.423711 0.139179 0.891640 F\n0.599366 0.105258 0.028474 F\n0.512932 0.301795 0.023746 F\n0.576289 0.860821 0.891640 F\n0.686375 0.252890 0.881646 F\n0.313625 0.747110 0.881646 F\n0.482215 0.719100 0.737733 F\n0.719100 0.517785 0.262267 F\n0.012932 0.198205 0.523746 F\n0.517785 0.280900 0.737733 F\n0.747110 0.686375 0.118354 F\n0.500000 0.500000 0.713024 F\n0.900634 0.605258 0.528474 F\n0.923711 0.360821 0.391640 F\n",
"nsites": 96,
"nelements": 5,
"elements": [
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"Ir",
"C",
"O",
"F"
],
"chemical_system": "C-F-Ir-O-Sb",
"density": 3.769950837894706,
"density_atomic": 0.05629030258944506,
"volume": 1705.4447317538645,
"volume_molar": 10.698362742731472,
"formula_full": "Sb8 Ir8 C16 O16 F48",
"formula_reduced": "SbIrC2(OF3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -607.77936489,
"energy_per_atom": -6.3310350509375,
"energy_above_hull": null,
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"energy_uncorrected": -574.61136489,
"band_gap": 2.4943,
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"is_magnetic": false,
"total_magnetization": 0.0001265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.253000Z",
"spacegroup": 118
},
{
"id": "mp-1203936",
"created_at": "2022-09-04T14:47:11.015862Z",
"structure_string": "Er2 C16 N8 Cl14\n1.0\n8.491424 0.000000 0.000000\n0.000000 8.946294 0.000000\n0.000000 0.000000 13.852231\nEr C N Cl\n2 16 8 14\ndirect\n0.361677 0.500000 0.500000 Er\n0.638323 0.000000 0.000000 Er\n0.118612 0.269299 0.675941 C\n0.118612 0.730701 0.324059 C\n0.881388 0.230701 0.175941 C\n0.881388 0.769299 0.824059 C\n0.944162 0.214235 0.535423 C\n0.944162 0.785765 0.464577 C\n0.055838 0.285765 0.035423 C\n0.055838 0.714235 0.964577 C\n0.381458 0.676732 0.156078 C\n0.381458 0.323268 0.843922 C\n0.618542 0.823268 0.656078 C\n0.618542 0.176732 0.343922 C\n0.657293 0.579154 0.172888 C\n0.657293 0.420846 0.827112 C\n0.342707 0.920846 0.672888 C\n0.342707 0.079154 0.327112 C\n0.042435 0.228401 0.604132 N\n0.042435 0.771599 0.395868 N\n0.957565 0.271599 0.104132 N\n0.957565 0.728401 0.895868 N\n0.532534 0.639024 0.157435 N\n0.532534 0.360976 0.842565 N\n0.467466 0.860976 0.657435 N\n0.467466 0.139024 0.342565 N\n0.399361 0.268251 0.609533 Cl\n0.399361 0.731749 0.390467 Cl\n0.600639 0.231749 0.109533 Cl\n0.600639 0.768251 0.890467 Cl\n0.644160 0.361982 0.382603 Cl\n0.644160 0.638018 0.617397 Cl\n0.355840 0.138018 0.882603 Cl\n0.355840 0.861982 0.117397 Cl\n0.169531 0.382567 0.391251 Cl\n0.169531 0.617433 0.608749 Cl\n0.830469 0.117433 0.891251 Cl\n0.830469 0.882567 0.108749 Cl\n0.908936 0.000000 0.500000 Cl\n0.091064 0.500000 0.000000 Cl\n",
"nsites": 40,
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"elements": [
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"C",
"N",
"Cl"
],
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"density_atomic": 0.03801163697714356,
"volume": 1052.3093236961104,
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"formula_full": "Er2 C16 N8 Cl14",
"formula_reduced": "ErC8N4Cl7",
"formula_anonymous": "AB4C7D8",
"energy": -233.72947909,
"energy_per_atom": -5.84323697725,
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"updated_at": "2021-11-28T01:37:52.844000Z",
"spacegroup": 18
},
{
"id": "mp-1112692",
"created_at": "2022-09-04T14:47:10.084659Z",
"structure_string": "Cs2 K1 Tl1 I6\n1.0\n0.000000 6.406133 6.406133\n6.406133 0.000000 6.406133\n6.406133 6.406133 0.000000\nCs K Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.764252 0.235748 0.235748 I\n0.235748 0.235748 0.764252 I\n0.235748 0.764252 0.764252 I\n0.235748 0.764252 0.235748 I\n0.764252 0.235748 0.764252 I\n0.764252 0.764252 0.235748 I\n",
"nsites": 10,
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"elements": [
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"Tl",
"I"
],
"chemical_system": "Cs-I-K-Tl",
"density": 4.0131083294066325,
"density_atomic": 0.019018757958992615,
"volume": 525.796690907027,
"volume_molar": 31.66421683784329,
"formula_full": "Cs2 K1 Tl1 I6",
"formula_reduced": "Cs2KTlI6",
"formula_anonymous": "ABC2D6",
"energy": -26.53016462,
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"updated_at": "2021-11-28T01:37:57.764000Z",
"spacegroup": 225
},
{
"id": "mp-1173770",
"created_at": "2022-09-04T14:47:11.055063Z",
"structure_string": "Na4 Ca8 Si4 O16 F4\n1.0\n7.786283 0.380574 0.063535\n0.327220 9.321369 -0.555716\n0.058311 -0.561375 7.342358\nNa Ca Si O F\n4 8 4 16 4\ndirect\n0.180668 0.461274 0.403618 Na\n0.974132 0.018408 0.566555 Na\n0.446159 0.529324 0.091528 Na\n0.958704 0.937776 0.030711 Na\n0.971641 0.535003 0.085815 Ca\n0.501629 0.433682 0.681175 Ca\n0.566543 0.937668 0.002390 Ca\n0.695149 0.270714 0.239286 Ca\n0.277479 0.814017 0.748092 Ca\n0.441218 0.082514 0.533004 Ca\n0.800597 0.662411 0.683935 Ca\n0.260781 0.159353 0.068221 Ca\n0.697471 0.743061 0.286288 Si\n0.785604 0.239495 0.830824 Si\n0.270846 0.805078 0.263622 Si\n0.138376 0.356055 0.762025 Si\n0.695025 0.223346 0.627809 O\n0.001017 0.230655 0.787758 O\n0.766755 0.109181 0.954597 O\n0.713855 0.395052 0.953318 O\n0.495496 0.116018 0.234196 O\n0.783047 0.603115 0.367141 O\n0.491043 0.759839 0.249098 O\n0.796278 0.768543 0.100366 O\n0.250971 0.380919 0.949199 O\n0.382799 0.026229 0.813356 O\n0.026748 0.511026 0.746315 O\n0.521750 0.669853 0.769100 O\n0.267870 0.301049 0.588323 O\n0.232953 0.895875 0.090562 O\n0.185137 0.651144 0.239447 O\n0.236054 0.903963 0.462070 O\n0.976191 0.838765 0.742028 F\n0.487136 0.436983 0.368429 F\n0.720941 0.883718 0.452997 F\n0.001935 0.308896 0.226801 F\n",
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],
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"density": 2.687322290624159,
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"volume": 529.4977179705236,
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"formula_full": "Na4 Ca8 Si4 O16 F4",
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{
"id": "mp-694085",
"created_at": "2022-09-04T14:47:11.065802Z",
"structure_string": "Ti4 Tl16 S16\n1.0\n8.452916 0.000000 0.000000\n0.000000 8.561618 0.000000\n0.000000 4.279481 15.254519\nTi Tl S\n4 16 16\ndirect\n0.117214 0.790331 0.378901 Ti\n0.606599 0.211908 0.122523 Ti\n0.892263 0.205581 0.621068 Ti\n0.388143 0.789638 0.874988 Ti\n0.273394 0.383370 0.643930 Tl\n0.779375 0.617288 0.860960 Tl\n0.719468 0.619249 0.356866 Tl\n0.217708 0.386625 0.140002 Tl\n0.102999 0.820907 0.621145 Tl\n0.596696 0.177872 0.879807 Tl\n0.895750 0.177707 0.378313 Tl\n0.402305 0.819046 0.121062 Tl\n0.679479 0.585785 0.610788 Tl\n0.183296 0.407183 0.893459 Tl\n0.317575 0.407598 0.393835 Tl\n0.820542 0.591127 0.106694 Tl\n0.511421 0.969002 0.634894 Tl\n0.011399 0.030803 0.867300 Tl\n0.488503 0.026419 0.364129 Tl\n0.995362 0.976347 0.130729 Tl\n0.887901 0.816555 0.459777 S\n0.396490 0.180042 0.039041 S\n0.103966 0.178475 0.541022 S\n0.610485 0.819610 0.960208 S\n0.323832 0.705143 0.460287 S\n0.822591 0.294903 0.039356 S\n0.675874 0.301995 0.533837 S\n0.179824 0.701457 0.964526 S\n0.054709 0.621943 0.297401 S\n0.559753 0.380567 0.202573 S\n0.942534 0.378026 0.706356 S\n0.444831 0.613992 0.799108 S\n0.167875 0.045589 0.285437 S\n0.668794 0.959425 0.214156 S\n0.830287 0.951612 0.712846 S\n0.330178 0.042566 0.785442 S\n",
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"formula_full": "Ti4 Tl16 S16",
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"energy": -169.31321583,
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},
{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.651000Z",
"spacegroup": 15
}
]
}