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{
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{
"id": "mp-1048867",
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"structure_string": "V12 Zn6 O24\n1.0\n3.033533 -5.254234 0.000000\n3.033533 5.254234 0.000000\n0.000000 0.000000 14.912404\nV Zn O\n12 6 24\ndirect\n0.834492 0.165508 0.167046 V\n0.331015 0.165508 0.167046 V\n0.500221 0.499779 0.499442 V\n0.834492 0.668985 0.167046 V\n0.666667 0.333333 0.333123 V\n0.999559 0.499779 0.499442 V\n0.167413 0.832587 0.832986 V\n0.500221 0.000441 0.499442 V\n0.167413 0.334826 0.832986 V\n0.333333 0.666667 0.665429 V\n0.665174 0.832587 0.832986 V\n0.666667 0.333333 0.958503 V\n0.333333 0.666667 0.046713 Zn\n0.000000 0.000000 0.374945 Zn\n0.000000 0.000000 0.001670 Zn\n0.666667 0.333333 0.707641 Zn\n0.333333 0.666667 0.290638 Zn\n0.000000 0.000000 0.624894 Zn\n0.689340 0.844670 0.091541 O\n0.000000 0.000000 0.241329 O\n0.155330 0.310660 0.091541 O\n0.155330 0.844670 0.091541 O\n0.514373 0.485627 0.246285 O\n0.363404 0.181702 0.419307 O\n0.514373 0.028745 0.246285 O\n0.666667 0.333333 0.089009 O\n0.818298 0.636596 0.419307 O\n0.666667 0.333333 0.571811 O\n0.971255 0.485627 0.246285 O\n0.818298 0.181702 0.419307 O\n0.180733 0.819267 0.580321 O\n0.028465 0.514232 0.752412 O\n0.180733 0.361465 0.580321 O\n0.333333 0.666667 0.427752 O\n0.333333 0.666667 0.905757 O\n0.485768 0.971535 0.752412 O\n0.638535 0.819267 0.580321 O\n0.485768 0.514232 0.752412 O\n0.840537 0.159463 0.910129 O\n0.000000 0.000000 0.761924 O\n0.840537 0.681073 0.910129 O\n0.318927 0.159463 0.910129 O\n",
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"spacegroup": 156
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{
"id": "mp-1227599",
"created_at": "2022-09-04T14:43:38.681543Z",
"structure_string": "Cd4 H36 C12 S4 Br4 Cl8 O4\n1.0\n6.949878 0.000000 0.000000\n0.000000 10.764870 0.000000\n0.000000 0.000000 13.925994\nCd H C S Br Cl O\n4 36 12 4 4 8 4\ndirect\n0.898363 0.250336 0.999920 Cd\n0.398363 0.249664 0.000080 Cd\n0.101637 0.750336 0.500080 Cd\n0.601637 0.749664 0.499920 Cd\n0.990911 0.119963 0.610437 H\n0.490911 0.380037 0.389563 H\n0.009089 0.619963 0.889563 H\n0.509089 0.880037 0.110437 H\n0.009129 0.880053 0.889360 H\n0.509129 0.619947 0.110640 H\n0.990871 0.380053 0.610640 H\n0.490871 0.119947 0.389360 H\n0.872454 0.125380 0.727221 H\n0.372454 0.374620 0.272779 H\n0.127546 0.625380 0.772779 H\n0.627546 0.874620 0.227221 H\n0.127343 0.874728 0.772750 H\n0.627343 0.625272 0.227250 H\n0.872657 0.374728 0.727250 H\n0.372657 0.125272 0.272750 H\n0.551665 0.249583 0.757144 H\n0.051665 0.250417 0.242856 H\n0.448335 0.749583 0.742856 H\n0.948335 0.750417 0.257144 H\n0.431059 0.165290 0.661423 H\n0.931059 0.334710 0.338577 H\n0.568941 0.665290 0.838577 H\n0.068941 0.834710 0.161423 H\n0.569151 0.833885 0.838684 H\n0.069151 0.666115 0.161316 H\n0.430849 0.333885 0.661316 H\n0.930849 0.166115 0.338684 H\n0.768440 0.036932 0.628722 H\n0.268440 0.463068 0.371278 H\n0.231560 0.536932 0.871278 H\n0.731560 0.963068 0.128722 H\n0.231981 0.962974 0.871442 H\n0.731981 0.537026 0.128558 H\n0.768019 0.462974 0.628558 H\n0.268019 0.037026 0.371442 H\n0.853059 0.118946 0.648852 C\n0.353059 0.381054 0.351148 C\n0.146941 0.618946 0.851148 C\n0.646941 0.881054 0.148852 C\n0.147197 0.881103 0.851071 C\n0.647197 0.618897 0.148929 C\n0.852803 0.381103 0.648929 C\n0.352803 0.118897 0.351071 C\n0.510553 0.249571 0.680579 C\n0.010553 0.250429 0.319421 C\n0.489447 0.749571 0.819421 C\n0.989447 0.750429 0.180579 C\n0.721801 0.249971 0.610799 S\n0.221801 0.250029 0.389201 S\n0.278199 0.749971 0.889201 S\n0.778199 0.750029 0.110799 S\n0.148438 0.428027 0.085233 Br\n0.648438 0.071973 0.914767 Br\n0.851562 0.928027 0.414767 Br\n0.351562 0.571973 0.585233 Br\n0.852477 0.588364 0.420882 Cl\n0.352477 0.911636 0.579118 Cl\n0.147523 0.088364 0.079118 Cl\n0.647523 0.411636 0.920882 Cl\n0.146553 0.251872 0.854855 Cl\n0.646553 0.248128 0.145145 Cl\n0.853447 0.751872 0.645145 Cl\n0.353447 0.748128 0.354855 Cl\n0.683672 0.250317 0.508121 O\n0.183672 0.249683 0.491879 O\n0.316328 0.750317 0.991879 O\n0.816328 0.749683 0.008121 O\n",
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"elements": [
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"Br",
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],
"chemical_system": "Br-C-Cd-Cl-H-O-S",
"density": 2.2720671199765095,
"density_atomic": 0.06910672662618574,
"volume": 1041.8667402590872,
"volume_molar": 8.714261337503586,
"formula_full": "Cd4 H36 C12 S4 Br4 Cl8 O4",
"formula_reduced": "CdH9C3SBrCl2O",
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{
"id": "mp-1227903",
"created_at": "2022-09-04T14:43:10.268883Z",
"structure_string": "Ca4 Mn2 Al4 Si6 O26\n1.0\n5.757914 0.000000 0.000000\n0.000000 8.916726 0.000000\n0.000000 4.167532 9.484063\nCa Mn Al Si O\n4 2 4 6 26\ndirect\n0.750000 0.607108 0.156532 Ca\n0.250000 0.392892 0.843468 Ca\n0.750000 0.206008 0.417712 Ca\n0.250000 0.793992 0.582288 Ca\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.048739 0.250503 Al\n0.750000 0.951261 0.749497 Al\n0.750000 0.869033 0.322385 Si\n0.250000 0.130967 0.677615 Si\n0.250000 0.412019 0.266849 Si\n0.750000 0.587981 0.733151 Si\n0.750000 0.298613 0.043270 Si\n0.250000 0.701387 0.956730 Si\n0.509950 0.200289 0.033401 O\n0.009950 0.799711 0.966599 O\n0.490050 0.799711 0.966599 O\n0.990050 0.200289 0.033401 O\n0.750000 0.338337 0.179613 O\n0.250000 0.661663 0.820387 O\n0.250000 0.938410 0.132654 O\n0.750000 0.061590 0.867346 O\n0.515112 0.956208 0.352503 O\n0.015112 0.043792 0.647497 O\n0.484888 0.043792 0.647497 O\n0.984888 0.956208 0.352503 O\n0.482257 0.460490 0.332644 O\n0.982257 0.539510 0.667356 O\n0.517743 0.539510 0.667356 O\n0.017743 0.460490 0.332644 O\n0.250000 0.220073 0.294905 O\n0.750000 0.779927 0.705095 O\n0.750000 0.669797 0.408013 O\n0.250000 0.330203 0.591987 O\n0.250000 0.523213 0.094432 O\n0.750000 0.476787 0.905568 O\n0.750000 0.895753 0.149779 O\n0.250000 0.104247 0.850221 O\n0.250000 0.639995 0.449767 O\n0.750000 0.360005 0.550233 O\n",
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{
"id": "mp-34978",
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"structure_string": "Al12 Fe6 O24\n1.0\n2.912565 -5.044710 0.000000\n2.912565 5.044710 0.000000\n0.000000 0.000000 14.316964\nAl Fe O\n12 6 24\ndirect\n0.830014 0.169986 0.168324 Al\n0.661953 0.830977 0.498666 Al\n0.339973 0.169986 0.168324 Al\n0.000000 0.000000 0.333469 Al\n0.830014 0.660027 0.168324 Al\n0.169023 0.830977 0.498666 Al\n0.497118 0.994237 0.831494 Al\n0.333333 0.666667 0.664601 Al\n0.169023 0.338047 0.498666 Al\n0.497118 0.502882 0.831494 Al\n0.005763 0.502882 0.831494 Al\n0.000000 0.000000 0.955312 Al\n0.333333 0.666667 0.043274 Fe\n0.666667 0.333333 0.002237 Fe\n0.666667 0.333333 0.376605 Fe\n0.000000 0.000000 0.707867 Fe\n0.333333 0.666667 0.287643 Fe\n0.666667 0.333333 0.625689 Fe\n0.510658 0.489342 0.100889 O\n0.666667 0.333333 0.238285 O\n0.978683 0.489342 0.100889 O\n0.510658 0.021317 0.100889 O\n0.854220 0.145780 0.422955 O\n0.142728 0.285457 0.245290 O\n0.714543 0.857272 0.245290 O\n0.000000 0.000000 0.568002 O\n0.291560 0.145780 0.422955 O\n0.000000 0.000000 0.084008 O\n0.854220 0.708440 0.422955 O\n0.142728 0.857272 0.245290 O\n0.187989 0.812011 0.753370 O\n0.477694 0.955388 0.577308 O\n0.044612 0.522306 0.577308 O\n0.333333 0.666667 0.901195 O\n0.624022 0.812011 0.753370 O\n0.333333 0.666667 0.431193 O\n0.187989 0.375978 0.753370 O\n0.477694 0.522306 0.577308 O\n0.832433 0.664867 0.905872 O\n0.335133 0.167567 0.905872 O\n0.666667 0.333333 0.770406 O\n0.832433 0.167567 0.905872 O\n",
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{
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"structure_string": "Li24 V8 S32\n1.0\n12.678182 0.000000 0.000000\n0.000000 12.678182 0.000000\n0.000000 0.000000 7.414865\nLi V S\n24 8 32\ndirect\n0.000000 0.000000 0.208791 Li\n0.000000 0.000000 0.791209 Li\n0.500000 0.000000 0.083246 Li\n0.500000 0.000000 0.583246 Li\n0.254220 0.048013 0.360822 Li\n0.746928 0.199945 0.069332 Li\n0.451987 0.245780 0.860822 Li\n0.199945 0.253072 0.930668 Li\n0.699945 0.246928 0.569332 Li\n0.951987 0.254220 0.639178 Li\n0.246928 0.300055 0.430668 Li\n0.754220 0.451987 0.139178 Li\n0.500000 0.500000 0.291209 Li\n0.500000 0.500000 0.708791 Li\n0.000000 0.500000 0.416754 Li\n0.000000 0.500000 0.916754 Li\n0.245780 0.548013 0.139178 Li\n0.753072 0.699945 0.430668 Li\n0.048013 0.745780 0.639178 Li\n0.300055 0.753072 0.569332 Li\n0.800055 0.746928 0.930668 Li\n0.548013 0.754220 0.860822 Li\n0.253072 0.800055 0.069332 Li\n0.745780 0.951987 0.360822 Li\n0.736940 0.011493 0.782446 V\n0.511493 0.236940 0.282446 V\n0.011493 0.263060 0.217554 V\n0.236940 0.488507 0.717554 V\n0.763060 0.511493 0.717554 V\n0.988507 0.736940 0.217554 V\n0.488507 0.763060 0.282446 V\n0.263060 0.988507 0.782446 V\n0.183083 0.999818 0.035849 S\n0.846092 0.082019 0.596119 S\n0.600590 0.111455 0.822842 S\n0.611455 0.100590 0.322842 S\n0.309676 0.140614 0.675179 S\n0.082019 0.153908 0.403881 S\n0.000182 0.183083 0.964151 S\n0.359386 0.190324 0.175179 S\n0.859386 0.309676 0.324821 S\n0.500182 0.316917 0.535849 S\n0.582019 0.346092 0.096119 S\n0.809676 0.359386 0.824821 S\n0.111455 0.399410 0.177158 S\n0.100590 0.388545 0.677158 S\n0.346092 0.417981 0.903881 S\n0.683083 0.500182 0.464151 S\n0.316917 0.499818 0.464151 S\n0.653908 0.582019 0.903881 S\n0.899410 0.611455 0.677158 S\n0.888545 0.600590 0.177158 S\n0.190324 0.640614 0.824821 S\n0.417981 0.653908 0.096119 S\n0.499818 0.683083 0.535849 S\n0.140614 0.690324 0.324821 S\n0.640614 0.809676 0.175179 S\n0.999818 0.816917 0.964151 S\n0.917981 0.846092 0.403881 S\n0.690324 0.859386 0.675179 S\n0.388545 0.899410 0.322842 S\n0.399410 0.888545 0.822842 S\n0.153908 0.917981 0.596119 S\n0.816917 0.000182 0.035849 S\n",
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},
{
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