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{
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"results": [
{
"id": "mp-1247718",
"created_at": "2022-09-04T14:47:41.987434Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O24\n1.0\n7.699870 0.000641 -0.001368\n0.000640 7.669537 0.000640\n-0.001368 0.000641 7.699870\nSr Ca Ti Mn O\n1 7 3 5 24\ndirect\n0.251425 0.254556 0.251425 Sr\n0.251945 0.256672 0.748152 Ca\n0.252048 0.744002 0.252048 Ca\n0.252017 0.743176 0.747970 Ca\n0.748152 0.256672 0.251945 Ca\n0.747956 0.256648 0.747956 Ca\n0.747970 0.743176 0.252017 Ca\n0.747935 0.743295 0.747935 Ca\n0.999175 0.998632 0.999175 Ti\n0.998639 0.998794 0.500870 Ti\n0.500870 0.998794 0.998639 Ti\n0.999274 0.500324 0.999274 Mn\n0.999244 0.500106 0.500709 Mn\n0.500424 0.999072 0.500424 Mn\n0.500709 0.500106 0.999244 Mn\n0.500567 0.500644 0.500567 Mn\n0.998225 0.998250 0.250783 O\n0.999217 0.999263 0.749236 O\n0.996696 0.503965 0.250251 O\n0.999453 0.499961 0.749780 O\n0.502200 0.997861 0.252924 O\n0.500718 0.999253 0.747108 O\n0.503348 0.503577 0.250197 O\n0.500573 0.500349 0.749865 O\n0.250783 0.998250 0.998225 O\n0.252924 0.997861 0.502200 O\n0.250251 0.503965 0.996696 O\n0.250197 0.503577 0.503348 O\n0.749236 0.999263 0.999217 O\n0.747108 0.999253 0.500718 O\n0.749780 0.499961 0.999453 O\n0.749865 0.500349 0.500573 O\n0.997917 0.253591 0.997917 O\n0.997857 0.253149 0.502205 O\n0.999300 0.746413 0.999300 O\n0.999313 0.746988 0.500654 O\n0.502205 0.253149 0.997857 O\n0.503381 0.250296 0.503381 O\n0.500654 0.746988 0.999313 O\n0.500447 0.749801 0.500447 O\n",
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{
"id": "mp-1181711",
"created_at": "2022-09-04T14:41:16.218873Z",
"structure_string": "Cr2 W2 O8\n1.0\n4.689306 -0.011150 0.114453\n0.069451 5.120729 2.307024\n-0.023644 -0.144565 5.614942\nCr W O\n2 2 8\ndirect\n0.500005 0.250130 0.250288 Cr\n0.500000 0.749704 0.749875 Cr\n0.999998 0.750195 0.249808 W\n0.000001 0.249715 0.750281 W\n0.196147 0.579961 0.614781 O\n0.803883 0.385204 0.420027 O\n0.805009 0.919253 0.884012 O\n0.194958 0.116009 0.080755 O\n0.705844 0.401243 0.902108 O\n0.294155 0.097878 0.598769 O\n0.312274 0.600495 0.099785 O\n0.687726 0.900214 0.399511 O\n",
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"elements": [
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],
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"formula_full": "Cr2 W2 O8",
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"spacegroup": 12
},
{
"id": "mp-707323",
"created_at": "2022-09-04T14:40:07.725624Z",
"structure_string": "La2 H32 C4 N22 O34\n1.0\n4.596440 5.578169 0.000000\n-4.596440 5.578169 0.000000\n0.000000 1.611763 20.837733\nLa H C N O\n2 32 4 22 34\ndirect\n0.638624 0.361376 0.750000 La\n0.361376 0.638624 0.250000 La\n0.467989 0.992119 0.782270 H\n0.007881 0.532011 0.717730 H\n0.532011 0.007881 0.217730 H\n0.992119 0.467989 0.282270 H\n0.281272 0.145999 0.777458 H\n0.854001 0.718728 0.722542 H\n0.718728 0.854001 0.222542 H\n0.145999 0.281272 0.277458 H\n0.104337 0.319790 0.413439 H\n0.680210 0.895663 0.086561 H\n0.895663 0.680210 0.586561 H\n0.319790 0.104337 0.913439 H\n0.959833 0.283343 0.480431 H\n0.716657 0.040167 0.019569 H\n0.040167 0.716657 0.519569 H\n0.283343 0.959833 0.980431 H\n0.531118 0.205498 0.497995 H\n0.794502 0.468882 0.002005 H\n0.468882 0.794502 0.502005 H\n0.205498 0.531118 0.997995 H\n0.437079 0.272739 0.423067 H\n0.727261 0.562921 0.076933 H\n0.562921 0.727261 0.576933 H\n0.272739 0.437079 0.923067 H\n0.332963 0.169563 0.587636 H\n0.830437 0.667037 0.912364 H\n0.667037 0.830437 0.412364 H\n0.169563 0.332963 0.087636 H\n0.087671 0.209050 0.581567 H\n0.790950 0.912329 0.918433 H\n0.912329 0.790950 0.418433 H\n0.209050 0.087671 0.081567 H\n0.242539 0.238641 0.497011 C\n0.761359 0.757461 0.002989 C\n0.757461 0.761359 0.502989 C\n0.238641 0.242539 0.997011 C\n0.091516 0.287994 0.461152 N\n0.712006 0.908484 0.038848 N\n0.908484 0.712006 0.538848 N\n0.287994 0.091516 0.961152 N\n0.415802 0.232976 0.470250 N\n0.767024 0.584198 0.029750 N\n0.584198 0.767024 0.529750 N\n0.232976 0.415802 0.970250 N\n0.218927 0.193569 0.559603 N\n0.806431 0.781073 0.940397 N\n0.781073 0.806431 0.440397 N\n0.193569 0.218927 0.059603 N\n0.981205 0.018795 0.750000 N\n0.018795 0.981205 0.250000 N\n0.339544 0.594888 0.660063 N\n0.405112 0.660456 0.839937 N\n0.660456 0.405112 0.339937 N\n0.594888 0.339544 0.160063 N\n0.721050 0.228833 0.604836 N\n0.771167 0.278950 0.895164 N\n0.278950 0.771167 0.395164 N\n0.228833 0.721050 0.104836 N\n0.814401 0.998535 0.737182 O\n0.001465 0.185599 0.762818 O\n0.185599 0.001465 0.262818 O\n0.998535 0.814401 0.237182 O\n0.115444 0.884556 0.750000 O\n0.884556 0.115444 0.250000 O\n0.514844 0.611043 0.658245 O\n0.388957 0.485156 0.841755 O\n0.485156 0.388957 0.341755 O\n0.611043 0.514844 0.158245 O\n0.287085 0.485554 0.705040 O\n0.514446 0.712915 0.794960 O\n0.712915 0.514446 0.294960 O\n0.485554 0.287085 0.205040 O\n0.231491 0.680102 0.619930 O\n0.319898 0.768509 0.880070 O\n0.768509 0.319898 0.380070 O\n0.680102 0.231491 0.119930 O\n0.844619 0.288775 0.634811 O\n0.711225 0.155381 0.865189 O\n0.155381 0.711225 0.365189 O\n0.288775 0.844619 0.134811 O\n0.568351 0.208469 0.635597 O\n0.791531 0.431649 0.864403 O\n0.431649 0.791531 0.364403 O\n0.208469 0.568351 0.135597 O\n0.750347 0.192045 0.546626 O\n0.807955 0.249653 0.953374 O\n0.249653 0.807955 0.453374 O\n0.192045 0.750347 0.046626 O\n0.419006 0.128811 0.780182 O\n0.871189 0.580994 0.719818 O\n0.580994 0.871189 0.219818 O\n0.128811 0.419006 0.280182 O\n",
"nsites": 94,
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"elements": [
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"volume": 1068.5472423667622,
"volume_molar": 6.84568287472604,
"formula_full": "La2 H32 C4 N22 O34",
"formula_reduced": "LaH16C2N11O17",
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"energy": -593.44412416,
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"spacegroup": 15
},
{
"id": "mp-551918",
"created_at": "2022-09-04T14:45:36.487431Z",
"structure_string": "Al2 Bi2 O6\n1.0\n4.741379 -2.707567 0.000000\n4.741379 2.707567 0.000000\n3.195221 0.000000 4.427432\nAl Bi O\n2 2 6\ndirect\n0.721390 0.721390 0.721390 Al\n0.221390 0.221390 0.221390 Al\n0.994415 0.994415 0.994415 Bi\n0.494415 0.494415 0.494415 Bi\n0.915619 0.450125 0.014949 O\n0.514949 0.950125 0.415619 O\n0.450125 0.014949 0.915619 O\n0.415619 0.514949 0.950125 O\n0.950125 0.415619 0.514949 O\n0.014949 0.915619 0.450125 O\n",
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"elements": [
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"volume": 113.6752137295987,
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"formula_full": "Al2 Bi2 O6",
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"spacegroup": 161
},
{
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"structure_string": "V6 O7 F5\n1.0\n3.246779 3.393511 0.000000\n-3.246779 3.393511 0.000000\n0.000000 0.015824 9.285510\nV O F\n6 7 5\ndirect\n0.012680 0.004461 0.673624 V\n0.975233 0.024767 0.000000 V\n0.995539 0.987320 0.326376 V\n0.477337 0.467759 0.825527 V\n0.506400 0.493600 0.500000 V\n0.532241 0.522663 0.174473 V\n0.814291 0.813654 0.166028 O\n0.682219 0.317781 0.000000 O\n0.694213 0.292430 0.655774 O\n0.707570 0.305787 0.344226 O\n0.304344 0.683918 0.658294 O\n0.316082 0.695656 0.341706 O\n0.186346 0.185709 0.833972 O\n0.788301 0.796660 0.833592 F\n0.807951 0.797577 0.502970 F\n0.293493 0.706507 0.000000 F\n0.202423 0.192049 0.497030 F\n0.203340 0.211699 0.166408 F\n",
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{
"id": "mp-1201788",
"created_at": "2022-09-04T14:47:59.951198Z",
"structure_string": "Na2 U2 Co1 H8 C12 O28\n1.0\n6.502846 0.029274 0.573983\n2.814104 7.134360 1.962943\n0.069263 -0.041576 13.005328\nNa U Co H C O\n2 2 1 8 12 28\ndirect\n0.747185 0.838437 0.791064 Na\n0.252815 0.161563 0.208936 Na\n0.763223 0.337473 0.803450 U\n0.236777 0.662527 0.196550 U\n0.500000 0.000000 0.500000 Co\n0.916100 0.852219 0.575546 H\n0.083900 0.147781 0.424454 H\n0.806242 0.060583 0.593692 H\n0.193758 0.939416 0.406308 H\n0.751033 0.978471 0.319080 H\n0.248967 0.021529 0.680920 H\n0.647873 0.193324 0.325582 H\n0.352127 0.806676 0.674418 H\n0.309217 0.249935 0.773947 C\n0.690783 0.750065 0.226053 C\n0.215252 0.455085 0.780759 C\n0.784748 0.544915 0.219241 C\n0.803389 0.386971 0.543579 C\n0.196611 0.613029 0.456421 C\n0.696630 0.590288 0.560613 C\n0.303370 0.409712 0.439387 C\n0.524367 0.589824 0.978807 C\n0.475633 0.410176 0.021194 C\n0.973518 0.932151 0.975157 C\n0.026482 0.067849 0.024843 C\n0.169384 0.176789 0.766670 O\n0.830616 0.823211 0.233330 O\n0.007288 0.528426 0.789871 O\n0.992712 0.471574 0.210129 O\n0.353492 0.533705 0.776051 O\n0.646508 0.466295 0.223949 O\n0.517485 0.169160 0.774724 O\n0.482515 0.830840 0.225276 O\n0.821976 0.261641 0.631969 O\n0.178024 0.738359 0.368031 O\n0.680703 0.598703 0.658244 O\n0.319297 0.401297 0.341756 O\n0.633141 0.728684 0.482907 O\n0.366859 0.271316 0.517093 O\n0.861084 0.355491 0.454805 O\n0.138916 0.644509 0.545195 O\n0.631152 0.599624 0.892058 O\n0.368848 0.400376 0.107942 O\n0.456525 0.713004 0.032551 O\n0.543475 0.286996 0.967449 O\n0.889115 0.999321 0.882363 O\n0.110885 0.000679 0.117637 O\n0.015924 0.767271 0.029070 O\n0.984076 0.232729 0.970930 O\n0.778082 0.944518 0.598141 O\n0.221918 0.055482 0.401859 O\n0.692595 0.064241 0.368058 O\n0.307405 0.935759 0.631942 O\n",
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{
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{
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"structure_string": "Mg2 Mn4 O8\n1.0\n0.000000 4.301153 4.301153\n4.301153 0.000000 4.301153\n4.301153 4.301153 0.000000\nMg Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.885517 0.343450 0.885517 O\n0.364483 0.364483 0.906550 O\n0.364483 0.364483 0.364483 O\n0.906550 0.364483 0.364483 O\n0.885517 0.885517 0.885517 O\n0.343450 0.885517 0.885517 O\n0.364483 0.906550 0.364483 O\n0.885517 0.885517 0.343450 O\n",
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{
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{
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"formula_full": "Sr3 Ge2 B6 O16",
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{
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"created_at": "2022-09-04T14:40:40.474684Z",
"structure_string": "Mg4 Nb4 Ni2 O16\n1.0\n3.001299 9.505469 0.000000\n-3.001299 9.505469 0.000000\n0.000000 0.031606 5.179666\nMg Nb Ni O\n4 4 2 16\ndirect\n0.586007 0.871127 0.746865 Mg\n0.128873 0.413993 0.753135 Mg\n0.413993 0.128873 0.253135 Mg\n0.871127 0.586007 0.246865 Mg\n0.715131 0.055930 0.756665 Nb\n0.944070 0.284869 0.743335 Nb\n0.284869 0.944070 0.243335 Nb\n0.055930 0.715131 0.256665 Nb\n0.353891 0.646109 0.750000 Ni\n0.646109 0.353891 0.250000 Ni\n0.815684 0.044570 0.417897 O\n0.955430 0.184316 0.082103 O\n0.184316 0.955430 0.582103 O\n0.044570 0.815684 0.917897 O\n0.564634 0.320855 0.916164 O\n0.679145 0.435366 0.583836 O\n0.435366 0.679145 0.083836 O\n0.320855 0.564634 0.416164 O\n0.707019 0.918532 0.040736 O\n0.081468 0.292981 0.459264 O\n0.163234 0.455396 0.115159 O\n0.544604 0.836766 0.384841 O\n0.836766 0.544604 0.884841 O\n0.455396 0.163234 0.615159 O\n0.918532 0.707019 0.540736 O\n0.292981 0.081468 0.959264 O\n",
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{
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"structure_string": "Lu2 B2 O6\n1.0\n2.047700 -3.287717 0.000000\n2.047700 3.287717 0.000000\n0.000000 0.000000 8.442054\nLu B O\n2 2 6\ndirect\n0.939127 0.939127 0.000000 Lu\n0.939127 0.939127 0.500000 Lu\n0.499705 0.238910 0.750000 B\n0.238910 0.499705 0.250000 B\n0.670226 0.326675 0.899826 O\n0.326675 0.670226 0.100174 O\n0.326675 0.670226 0.399826 O\n0.670226 0.326675 0.600174 O\n0.107013 0.029286 0.750000 O\n0.029286 0.107013 0.250000 O\n",
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