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{
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{
"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,
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"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,
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"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",
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"elements": [
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],
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"formula_full": "Er2 C16 N8 Cl14",
"formula_reduced": "ErC8N4Cl7",
"formula_anonymous": "AB4C7D8",
"energy": -233.72947909,
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"updated_at": "2021-11-28T01:37:52.844000Z",
"spacegroup": 18
},
{
"id": "mp-1219232",
"created_at": "2022-09-04T14:47:11.025307Z",
"structure_string": "Sm2 Cr2 Fe15 C2\n1.0\n4.314729 4.841957 0.000000\n-4.314729 4.841957 0.000000\n0.000000 0.985752 6.423366\nSm Cr Fe C\n2 2 15 2\ndirect\n0.350960 0.350960 0.335486 Sm\n0.649040 0.649040 0.664514 Sm\n0.086011 0.086011 0.086807 Cr\n0.913989 0.913989 0.913193 Cr\n0.717810 0.282190 0.000000 Fe\n0.284945 0.003010 0.712423 Fe\n0.996990 0.715055 0.287577 Fe\n0.715055 0.996990 0.287577 Fe\n0.003010 0.284945 0.712423 Fe\n0.282190 0.717810 0.000000 Fe\n0.144602 0.657092 0.661289 Fe\n0.656963 0.656963 0.143464 Fe\n0.657092 0.144602 0.661289 Fe\n0.855398 0.342908 0.338711 Fe\n0.343037 0.343037 0.856536 Fe\n0.342908 0.855398 0.338711 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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"elements": [
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],
"chemical_system": "C-Cr-Fe-Sm",
"density": 7.8353036594281,
"density_atomic": 0.07824420432435725,
"volume": 268.39048567668476,
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"formula_full": "Sm2 Cr2 Fe15 C2",
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},
{
"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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{
"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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{
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"created_at": "2022-09-04T14:47:11.077233Z",
"structure_string": "Pm1 Gd1 Hg2\n1.0\n0.000000 3.793495 3.793495\n3.793495 0.000000 3.793495\n3.793495 3.793495 0.000000\nPm Gd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-766585",
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"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.508705 0.000000 0.000000\n0.000000 8.643098 0.000000\n0.000000 0.335936 9.711906\nLi V P C O\n12 4 4 4 28\ndirect\n0.749710 0.888096 0.616144 Li\n0.750290 0.888096 0.116144 Li\n0.979601 0.707188 0.880090 Li\n0.520399 0.707188 0.380090 Li\n0.254967 0.628131 0.614459 Li\n0.245033 0.628131 0.114459 Li\n0.754967 0.371869 0.885541 Li\n0.745033 0.371869 0.385541 Li\n0.479601 0.292812 0.619910 Li\n0.020399 0.292812 0.119910 Li\n0.249710 0.111904 0.883856 Li\n0.250290 0.111904 0.383856 Li\n0.481180 0.751754 0.885931 V\n0.018820 0.751754 0.385931 V\n0.981180 0.248246 0.614069 V\n0.518820 0.248246 0.114069 V\n0.742770 0.590920 0.641287 P\n0.757230 0.590920 0.141287 P\n0.242770 0.409080 0.858713 P\n0.257230 0.409080 0.358713 P\n0.238218 0.946663 0.633870 C\n0.261782 0.946663 0.133870 C\n0.738218 0.053337 0.866130 C\n0.761782 0.053337 0.366130 C\n0.212017 0.924415 0.502856 O\n0.731628 0.910086 0.823355 O\n0.287983 0.924415 0.002856 O\n0.268546 0.834338 0.720764 O\n0.768372 0.910086 0.323355 O\n0.231454 0.834338 0.220764 O\n0.940352 0.680792 0.594478 O\n0.562496 0.685350 0.579414 O\n0.937504 0.685350 0.079414 O\n0.559648 0.680792 0.094478 O\n0.243199 0.579591 0.904018 O\n0.729680 0.591584 0.802279 O\n0.256801 0.579591 0.404018 O\n0.770320 0.591584 0.302279 O\n0.229680 0.408416 0.697721 O\n0.743199 0.420409 0.595982 O\n0.270320 0.408416 0.197721 O\n0.756801 0.420409 0.095982 O\n0.062496 0.314650 0.920586 O\n0.440352 0.319208 0.905522 O\n0.437504 0.314650 0.420586 O\n0.059648 0.319208 0.405522 O\n0.768546 0.165662 0.779236 O\n0.231628 0.089914 0.676645 O\n0.731454 0.165662 0.279236 O\n0.712017 0.075585 0.997144 O\n0.268372 0.089914 0.176645 O\n0.787983 0.075585 0.497144 O\n",
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