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{
"id": "mp-30942",
"created_at": "2022-09-04T14:43:54.184382Z",
"structure_string": "Ba6 Mg11 F34\n1.0\n7.631376 0.000000 0.000000\n3.129308 9.559245 0.000000\n3.067362 0.542557 9.703980\nBa Mg F\n6 11 34\ndirect\n0.668180 0.657556 0.968617 Ba\n0.331820 0.342444 0.031383 Ba\n0.637112 0.906468 0.268542 Ba\n0.362888 0.093532 0.731458 Ba\n0.215977 0.636991 0.342919 Ba\n0.784023 0.363009 0.657081 Ba\n0.188811 0.004854 0.185135 Mg\n0.811189 0.995146 0.814865 Mg\n0.106345 0.749444 0.009670 Mg\n0.893655 0.250556 0.990330 Mg\n0.303958 0.751800 0.699103 Mg\n0.696042 0.248200 0.300897 Mg\n0.732426 0.743740 0.607665 Mg\n0.267574 0.256260 0.392335 Mg\n0.818700 0.513103 0.291182 Mg\n0.181300 0.486897 0.708818 Mg\n0.000000 0.000000 0.500000 Mg\n0.302037 0.619898 0.576522 F\n0.697963 0.380102 0.423478 F\n0.479597 0.861143 0.573267 F\n0.520403 0.138857 0.426733 F\n0.761461 0.101898 0.633889 F\n0.238539 0.898102 0.366111 F\n0.680566 0.863962 0.765292 F\n0.319434 0.136038 0.234708 F\n0.942707 0.136605 0.831168 F\n0.057293 0.863395 0.168832 F\n0.947063 0.630078 0.138237 F\n0.052937 0.369922 0.861763 F\n0.557968 0.631605 0.727974 F\n0.442032 0.368395 0.272026 F\n0.886140 0.853619 0.476146 F\n0.113860 0.146381 0.523854 F\n0.842188 0.373304 0.152036 F\n0.581957 0.640340 0.254244 F\n0.418043 0.359660 0.745756 F\n0.443269 0.883529 0.098731 F\n0.556731 0.116471 0.901269 F\n0.075884 0.403991 0.314349 F\n0.924116 0.596009 0.685651 F\n0.062427 0.894172 0.673588 F\n0.937573 0.105828 0.326412 F\n0.858313 0.862828 0.972794 F\n0.141687 0.137172 0.027206 F\n0.326725 0.612101 0.066412 F\n0.673275 0.387899 0.933588 F\n0.197774 0.371129 0.558353 F\n0.802226 0.628871 0.441647 F\n0.734781 0.147977 0.135256 F\n0.265219 0.852023 0.864744 F\n0.157812 0.626696 0.847964 F\n",
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],
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"formula_full": "Ba6 Mg11 F34",
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"updated_at": "2021-11-28T01:36:22.556000Z",
"spacegroup": 2
},
{
"id": "mp-1196398",
"created_at": "2022-09-04T14:43:58.820931Z",
"structure_string": "Si12 Sb4 H72 C24 O6\n1.0\n10.318888 0.000000 0.000000\n-5.042610 9.009848 0.000000\n-0.073954 -0.928600 17.370466\nSi Sb H C O\n12 4 72 24 6\ndirect\n0.566405 0.260703 0.856579 Si\n0.433595 0.739297 0.143421 Si\n0.125300 0.973844 0.834716 Si\n0.874700 0.026156 0.165284 Si\n0.278897 0.412989 0.822202 Si\n0.721103 0.587011 0.177798 Si\n0.567047 0.170807 0.675315 Si\n0.432953 0.829193 0.324685 Si\n0.130436 0.980197 0.649034 Si\n0.869564 0.019803 0.350966 Si\n0.379142 0.417467 0.645977 Si\n0.620858 0.582533 0.354023 Si\n0.311602 0.226254 0.906734 Sb\n0.688398 0.773746 0.093266 Sb\n0.369473 0.177380 0.584016 Sb\n0.630527 0.822620 0.415984 Sb\n0.799296 0.444987 0.928711 H\n0.200704 0.555013 0.071289 H\n0.776035 0.516037 0.841670 H\n0.223965 0.483963 0.158330 H\n0.673760 0.515408 0.924127 H\n0.326240 0.484592 0.075873 H\n0.527584 0.005386 0.873524 H\n0.472416 0.994614 0.126476 H\n0.718826 0.141009 0.880577 H\n0.281174 0.858991 0.119423 H\n0.603255 0.118763 0.960166 H\n0.396745 0.881237 0.039834 H\n0.089625 0.718786 0.842663 H\n0.910375 0.281214 0.157337 H\n0.260058 0.849691 0.890431 H\n0.739942 0.150309 0.109569 H\n0.088513 0.797368 0.935686 H\n0.911487 0.202632 0.064314 H\n0.914017 0.029033 0.834648 H\n0.085983 0.970967 0.165352 H\n0.856308 0.841763 0.803749 H\n0.143692 0.158237 0.196251 H\n0.888496 0.896637 0.903728 H\n0.111504 0.103363 0.096272 H\n0.387719 0.649250 0.904482 H\n0.612281 0.350750 0.095518 H\n0.530530 0.619824 0.865442 H\n0.469470 0.380176 0.134558 H\n0.433792 0.682181 0.805823 H\n0.566208 0.317819 0.194177 H\n0.079206 0.434173 0.892835 H\n0.920794 0.565827 0.107165 H\n0.067968 0.456767 0.792598 H\n0.932032 0.543233 0.207402 H\n0.999334 0.275983 0.827101 H\n0.000666 0.724017 0.172899 H\n0.778556 0.393271 0.619917 H\n0.221444 0.606729 0.380083 H\n0.841512 0.293441 0.675977 H\n0.158488 0.706559 0.324023 H\n0.766342 0.225208 0.580972 H\n0.233658 0.774792 0.419028 H\n0.513678 0.920412 0.624255 H\n0.486322 0.079588 0.375745 H\n0.617311 0.970226 0.713181 H\n0.382689 0.029774 0.286819 H\n0.422708 0.909107 0.713149 H\n0.577292 0.090893 0.286851 H\n0.162530 0.765040 0.600702 H\n0.837470 0.234960 0.399298 H\n0.980175 0.705724 0.634146 H\n0.019825 0.294276 0.365854 H\n0.030690 0.782135 0.542200 H\n0.969310 0.217865 0.457800 H\n0.963909 0.041481 0.573330 H\n0.036091 0.958519 0.426670 H\n0.873151 0.941492 0.655034 H\n0.126849 0.058508 0.344966 H\n0.007998 0.134266 0.666655 H\n0.992002 0.865734 0.333345 H\n0.167143 0.390120 0.562118 H\n0.832857 0.609880 0.437882 H\n0.258539 0.565028 0.614659 H\n0.741461 0.434972 0.385341 H\n0.340682 0.533876 0.531256 H\n0.659318 0.466124 0.468744 H\n0.641418 0.572127 0.607344 H\n0.358582 0.427873 0.392656 H\n0.583279 0.678661 0.665851 H\n0.416721 0.321339 0.334149 H\n0.630439 0.552542 0.709084 H\n0.369561 0.447458 0.290916 H\n0.717187 0.452300 0.891214 C\n0.282813 0.547700 0.108786 C\n0.606752 0.117694 0.897079 C\n0.393248 0.882306 0.102921 C\n0.143737 0.821215 0.880180 C\n0.856263 0.178785 0.119820 C\n0.927734 0.932448 0.845870 C\n0.072266 0.067552 0.154130 C\n0.421337 0.609310 0.852883 C\n0.578663 0.390690 0.147117 C\n0.088321 0.392187 0.835099 C\n0.911679 0.607813 0.164901 C\n0.755796 0.281460 0.633737 C\n0.244204 0.718540 0.366263 C\n0.525622 0.973284 0.682155 C\n0.474378 0.026716 0.317845 C\n0.071272 0.791068 0.601812 C\n0.928728 0.208932 0.398188 C\n0.979520 0.029215 0.634572 C\n0.020480 0.970785 0.365428 C\n0.276452 0.481432 0.581915 C\n0.723548 0.518568 0.418085 C\n0.577854 0.569702 0.658272 C\n0.422146 0.430298 0.341728 C\n0.573332 0.247042 0.762008 O\n0.426668 0.752958 0.237992 O\n0.157567 0.969468 0.741789 O\n0.842433 0.030532 0.258211 O\n0.296444 0.384873 0.729644 O\n0.703556 0.615127 0.270356 O\n",
"nsites": 118,
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"elements": [
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"Sb",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sb-Si",
"density": 1.3170413139159558,
"density_atomic": 0.0730668146736764,
"volume": 1614.9602323161293,
"volume_molar": 8.241964271872908,
"formula_full": "Si12 Sb4 H72 C24 O6",
"formula_reduced": "Si6Sb2H36(C4O)3",
"formula_anonymous": "A2B3C6D12E36",
"energy": -625.2863193,
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"updated_at": "2021-11-28T01:36:21.340000Z",
"spacegroup": 2
},
{
"id": "mp-557303",
"created_at": "2022-09-04T14:43:52.783354Z",
"structure_string": "Ag8 N4 Cl4 O12\n1.0\n5.150508 0.000000 0.000000\n0.000000 6.663861 0.000000\n0.000000 0.000000 12.954917\nAg N Cl O\n8 4 4 12\ndirect\n0.250000 0.763328 0.532468 Ag\n0.750000 0.236672 0.467532 Ag\n0.250000 0.353734 0.248163 Ag\n0.750000 0.736672 0.032468 Ag\n0.750000 0.146266 0.748163 Ag\n0.250000 0.853734 0.251837 Ag\n0.250000 0.263328 0.967532 Ag\n0.750000 0.646266 0.751837 Ag\n0.750000 0.142235 0.147002 N\n0.250000 0.857765 0.852998 N\n0.750000 0.642235 0.352998 N\n0.250000 0.357765 0.647002 N\n0.750000 0.396481 0.908545 Cl\n0.750000 0.896481 0.591455 Cl\n0.250000 0.103519 0.408545 Cl\n0.250000 0.603519 0.091455 Cl\n0.750000 0.790912 0.292187 O\n0.463191 0.934043 0.883652 O\n0.036809 0.434043 0.616348 O\n0.250000 0.709088 0.792187 O\n0.536809 0.565957 0.383652 O\n0.963191 0.065957 0.116348 O\n0.036809 0.934043 0.883652 O\n0.250000 0.209088 0.707813 O\n0.536809 0.065957 0.116348 O\n0.463191 0.434043 0.616348 O\n0.750000 0.290912 0.207813 O\n0.963191 0.565957 0.383652 O\n",
"nsites": 28,
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"elements": [
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"N",
"Cl",
"O"
],
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"density": 4.678561123032568,
"density_atomic": 0.06297198752605564,
"volume": 444.642151217072,
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"formula_full": "Ag8 N4 Cl4 O12",
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"formula_anonymous": "ABC2D3",
"energy": -142.18002706,
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"updated_at": "2021-11-28T01:36:23.203000Z",
"spacegroup": 62
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{
"id": "mp-3435",
"created_at": "2022-09-04T14:43:56.953972Z",
"structure_string": "Nd6 Cu6 Sb8\n1.0\n-4.885652 4.885652 4.885652\n4.885652 -4.885652 4.885652\n4.885652 4.885652 -4.885652\nNd Cu Sb\n6 6 8\ndirect\n0.875000 0.125000 0.750000 Nd\n0.125000 0.750000 0.875000 Nd\n0.750000 0.875000 0.125000 Nd\n0.250000 0.625000 0.375000 Nd\n0.625000 0.375000 0.250000 Nd\n0.375000 0.250000 0.625000 Nd\n0.125000 0.875000 0.250000 Cu\n0.250000 0.125000 0.875000 Cu\n0.750000 0.375000 0.625000 Cu\n0.625000 0.750000 0.375000 Cu\n0.875000 0.250000 0.125000 Cu\n0.375000 0.625000 0.750000 Cu\n0.500000 0.000000 0.339449 Sb\n0.000000 0.339449 0.500000 Sb\n0.339449 0.500000 0.000000 Sb\n0.000000 0.839449 0.500000 Sb\n0.660551 0.660551 0.660551 Sb\n0.839449 0.500000 0.000000 Sb\n0.160551 0.160551 0.160551 Sb\n0.500000 0.000000 0.839449 Sb\n",
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"formula_full": "Nd6 Cu6 Sb8",
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{
"id": "mp-632734",
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"structure_string": "H8 N4 O6\n1.0\n5.766114 0.000000 0.000000\n0.000000 5.766114 0.000000\n0.000000 0.000000 4.936447\nH N O\n8 4 6\ndirect\n0.355189 0.519010 0.378709 H\n0.855189 0.980990 0.621291 H\n0.644811 0.480990 0.378709 H\n0.144811 0.019010 0.621291 H\n0.519010 0.644811 0.621291 H\n0.019010 0.855189 0.378709 H\n0.480990 0.355189 0.621291 H\n0.980990 0.144811 0.378709 H\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.021808 N\n0.000000 0.500000 0.978192 N\n0.500000 0.000000 0.276940 O\n0.000000 0.500000 0.723060 O\n0.864209 0.364209 0.106686 O\n0.364209 0.135791 0.893314 O\n0.135791 0.635791 0.106686 O\n0.635791 0.864209 0.893314 O\n",
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"formula_full": "H8 N4 O6",
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},
{
"id": "mp-9325",
"created_at": "2022-09-04T14:44:00.562176Z",
"structure_string": "Sr6 Mn2 N6\n1.0\n3.866886 -6.697644 0.000000\n3.866886 6.697644 0.000000\n0.000000 0.000000 5.268762\nSr Mn N\n6 2 6\ndirect\n0.639167 0.724542 0.750000 Sr\n0.914625 0.639167 0.250000 Sr\n0.724542 0.085375 0.250000 Sr\n0.275458 0.914625 0.750000 Sr\n0.085375 0.360833 0.750000 Sr\n0.360833 0.275458 0.250000 Sr\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.879203 0.568693 0.750000 N\n0.310511 0.879203 0.250000 N\n0.568693 0.689489 0.250000 N\n0.431307 0.310511 0.750000 N\n0.689489 0.120797 0.750000 N\n0.120797 0.431307 0.250000 N\n",
"nsites": 14,
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],
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"density": 4.378649154142538,
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"volume": 272.91160611887346,
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"formula_full": "Sr6 Mn2 N6",
"formula_reduced": "Sr3MnN3",
"formula_anonymous": "AB3C3",
"energy": -90.69322712,
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{
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