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{
"id": "mp-1234839",
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{
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"spacegroup": 115
},
{
"id": "mp-1518374",
"created_at": "2022-09-04T14:42:13.698232Z",
"structure_string": "Pr1 Zn1 Bi2 O6\n1.0\n-0.000000 -4.210430 -4.210430\n4.210430 0.000000 -4.210430\n4.210430 -4.210430 -0.000000\nPr Zn Bi O\n1 1 2 6\ndirect\n0.000000 -0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Zn\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.732307 0.267693 0.267693 O\n0.267693 0.732307 0.732307 O\n0.732307 0.267693 0.732307 O\n0.267693 0.732307 0.267693 O\n0.732307 0.732307 0.267693 O\n0.267693 0.267693 0.732307 O\n",
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},
{
"id": "mp-1096063",
"created_at": "2022-09-04T14:42:13.763354Z",
"structure_string": "Be2 Cu1 Os1\n1.0\n-4.289019 4.638311 6.556673\n4.289019 -4.638311 6.556673\n4.289019 4.638311 -6.556673\nBe Cu Os\n2 1 1\ndirect\n0.000000 0.250233 0.250233 Be\n0.000000 0.749767 0.749767 Be\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Os\n",
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"spacegroup": 71
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{
"id": "mp-22841",
"created_at": "2022-09-04T14:42:13.774531Z",
"structure_string": "Ba16 In16 S40\n1.0\n11.994049 0.000000 0.000000\n0.000000 12.924860 0.000000\n0.000000 0.000000 13.398993\nBa In S\n16 16 40\ndirect\n0.751553 0.253730 0.691155 Ba\n0.251553 0.746270 0.808845 Ba\n0.748447 0.753730 0.308845 Ba\n0.248447 0.246270 0.191155 Ba\n0.248447 0.746270 0.308845 Ba\n0.748447 0.253730 0.191155 Ba\n0.251553 0.246270 0.691155 Ba\n0.751553 0.753730 0.808845 Ba\n0.505251 0.474398 0.805979 Ba\n0.005251 0.525602 0.694021 Ba\n0.994749 0.974398 0.194021 Ba\n0.494749 0.025602 0.305979 Ba\n0.494749 0.525602 0.194021 Ba\n0.994749 0.474398 0.305979 Ba\n0.005251 0.025602 0.805979 Ba\n0.505251 0.974398 0.694021 Ba\n0.557434 0.299114 0.449958 In\n0.057434 0.700886 0.050042 In\n0.942566 0.799114 0.550042 In\n0.442566 0.200886 0.949958 In\n0.442566 0.700886 0.550042 In\n0.942566 0.299114 0.949958 In\n0.057434 0.200886 0.449958 In\n0.557434 0.799114 0.050042 In\n0.774695 0.534659 0.027731 In\n0.274695 0.465341 0.472269 In\n0.725305 0.034659 0.972269 In\n0.225305 0.965341 0.527731 In\n0.225305 0.465341 0.972269 In\n0.725305 0.534659 0.527731 In\n0.274695 0.965341 0.027731 In\n0.774695 0.034659 0.472269 In\n0.757157 0.356410 0.459590 S\n0.257157 0.643590 0.040410 S\n0.742843 0.856410 0.540410 S\n0.242843 0.143590 0.959590 S\n0.242843 0.643590 0.540410 S\n0.742843 0.356410 0.959590 S\n0.257157 0.143590 0.459590 S\n0.757157 0.856410 0.040410 S\n0.241601 0.487811 0.791051 S\n0.741601 0.512189 0.708949 S\n0.258399 0.987811 0.208949 S\n0.758399 0.012189 0.291051 S\n0.758399 0.512189 0.208949 S\n0.258399 0.487811 0.291051 S\n0.741601 0.012189 0.791051 S\n0.241601 0.987811 0.708949 S\n0.430885 0.388942 0.569978 S\n0.001987 0.221861 0.276503 S\n0.930885 0.611058 0.930022 S\n0.569115 0.111058 0.069978 S\n0.569115 0.611058 0.430022 S\n0.069115 0.388942 0.069978 S\n0.930885 0.111058 0.569978 S\n0.430885 0.888942 0.930022 S\n0.905955 0.121494 0.025211 S\n0.405955 0.878506 0.474789 S\n0.594045 0.621494 0.974789 S\n0.094045 0.378506 0.525211 S\n0.094045 0.878506 0.974789 S\n0.594045 0.121494 0.525211 S\n0.405955 0.378506 0.025211 S\n0.905955 0.621494 0.474789 S\n0.001987 0.721861 0.223497 S\n0.501987 0.278139 0.276503 S\n0.498013 0.221861 0.776503 S\n0.998013 0.778139 0.723497 S\n0.998013 0.278139 0.776503 S\n0.498013 0.721861 0.723497 S\n0.501987 0.778139 0.223497 S\n0.069115 0.888942 0.430022 S\n",
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"formula_full": "Ba16 In16 S40",
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"spacegroup": 61
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{
"id": "mp-641534",
"created_at": "2022-09-04T14:42:13.814817Z",
"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.309590 -9.196479 0.000000\n5.309590 9.196479 0.000000\n0.000000 0.000000 6.082150\nNd Cu Si Se\n6 2 2 14\ndirect\n0.771224 0.127081 0.248694 Nd\n0.355856 0.228776 0.248694 Nd\n0.872919 0.644144 0.248694 Nd\n0.127081 0.355856 0.748694 Nd\n0.228776 0.872919 0.748694 Nd\n0.644144 0.771224 0.748694 Nd\n0.000000 0.000000 0.720434 Cu\n0.000000 0.000000 0.220434 Cu\n0.666667 0.333333 0.835648 Si\n0.333333 0.666667 0.335648 Si\n0.666667 0.333333 0.462294 Se\n0.834538 0.090715 0.734411 Se\n0.909285 0.743823 0.734411 Se\n0.584139 0.478747 0.982904 Se\n0.478747 0.894608 0.482904 Se\n0.521253 0.105392 0.982904 Se\n0.333333 0.666667 0.962294 Se\n0.743823 0.834538 0.234411 Se\n0.256177 0.165462 0.734411 Se\n0.105392 0.584139 0.482904 Se\n0.165462 0.909285 0.234411 Se\n0.415861 0.521253 0.482904 Se\n0.894608 0.415861 0.982904 Se\n0.090715 0.256177 0.234411 Se\n",
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{
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"structure_string": "Ti16 Cu8\n1.0\n0.000000 5.726729 5.726729\n5.726729 0.000000 5.726729\n5.726729 5.726729 0.000000\nTi Cu\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.816346 0.816346 0.183654 Ti\n0.183654 0.183654 0.816346 Ti\n0.816346 0.183654 0.816346 Ti\n0.183654 0.816346 0.183654 Ti\n0.183654 0.816346 0.816346 Ti\n0.816346 0.183654 0.183654 Ti\n0.433654 0.433654 0.066346 Ti\n0.066346 0.066346 0.433654 Ti\n0.433654 0.066346 0.433654 Ti\n0.066346 0.433654 0.066346 Ti\n0.066346 0.433654 0.433654 Ti\n0.433654 0.066346 0.066346 Ti\n0.757302 0.414233 0.414233 Cu\n0.414233 0.757302 0.414233 Cu\n0.414233 0.414233 0.757302 Cu\n0.414233 0.414233 0.414233 Cu\n0.492698 0.835767 0.835767 Cu\n0.835767 0.492698 0.835767 Cu\n0.835767 0.835767 0.492698 Cu\n0.835767 0.835767 0.835767 Cu\n",
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{
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"structure_string": "Sr8 Mn2 Fe1 N8\n1.0\n2.668736 9.435051 0.000000\n-2.668736 9.435051 0.000000\n0.000000 2.107338 7.265330\nSr Mn Fe N\n8 2 1 8\ndirect\n0.403830 0.403830 0.965720 Sr\n0.332858 0.332858 0.466552 Sr\n0.970941 0.970941 0.258589 Sr\n0.199306 0.199306 0.193492 Sr\n0.800694 0.800694 0.806508 Sr\n0.029059 0.029059 0.741411 Sr\n0.667142 0.667142 0.533448 Sr\n0.596170 0.596170 0.034280 Sr\n0.812211 0.812211 0.206337 Mn\n0.187789 0.187789 0.793663 Mn\n0.500000 0.500000 0.500000 Fe\n0.275691 0.275691 0.827964 N\n0.822237 0.822237 0.426424 N\n0.107753 0.107753 0.985044 N\n0.892247 0.892247 0.014956 N\n0.177763 0.177763 0.573576 N\n0.474643 0.474643 0.282492 N\n0.724309 0.724309 0.172036 N\n0.525357 0.525357 0.717508 N\n",
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{
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"structure_string": "Ce2 Co2 Ge2 H2\n1.0\n4.000996 0.000000 0.000000\n0.000000 4.000996 0.000000\n0.000000 0.000000 7.448781\nCe Co Ge H\n2 2 2 2\ndirect\n0.500000 0.000000 0.324645 Ce\n0.000000 0.500000 0.675355 Ce\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.828773 Ge\n0.000000 0.500000 0.171227 Ge\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n",
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{
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"structure_string": "Li4 V3 Co1 Cu2 P6 O24\n1.0\n8.582197 0.000000 0.000000\n4.024511 7.604410 0.000000\n4.069122 2.443405 7.197599\nLi V Co Cu P O\n4 3 1 2 6 24\ndirect\n0.352299 0.752071 0.145472 Li\n0.656859 0.221609 0.844599 Li\n0.846534 0.656006 0.221762 Li\n0.218640 0.849206 0.656703 Li\n0.356770 0.357305 0.358366 V\n0.140452 0.142627 0.143692 V\n0.649894 0.645543 0.644370 V\n0.852284 0.853803 0.846327 Co\n0.987866 0.016046 0.997581 Cu\n0.499291 0.479315 0.513735 Cu\n0.450428 0.051864 0.750594 P\n0.753219 0.450951 0.050995 P\n0.052693 0.750522 0.452165 P\n0.959489 0.252244 0.539644 P\n0.254094 0.546567 0.959383 P\n0.541138 0.954589 0.249817 P\n0.698603 0.488209 0.886753 O\n0.891790 0.689196 0.492428 O\n0.491443 0.888821 0.693323 O\n0.263136 0.053146 0.918047 O\n0.605126 0.032205 0.807569 O\n0.423703 0.241771 0.592911 O\n0.909201 0.258797 0.070279 O\n0.584501 0.439209 0.236490 O\n0.995915 0.186966 0.385599 O\n0.247908 0.596881 0.423035 O\n0.946472 0.092924 0.731640 O\n0.205459 0.378286 0.004686 O\n0.810972 0.606004 0.028671 O\n0.072039 0.902701 0.255784 O\n0.761521 0.405624 0.565731 O\n0.030458 0.810971 0.603895 O\n0.412786 0.567532 0.762603 O\n0.092889 0.734914 0.935677 O\n0.574542 0.761212 0.407053 O\n0.386878 0.967521 0.195541 O\n0.732982 0.944348 0.088568 O\n0.487553 0.117746 0.308837 O\n0.110074 0.326519 0.496397 O\n0.315101 0.528230 0.110276 O\n",
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"formula_full": "Li4 V3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4V3CoCu2(PO4)6",
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"energy_uncorrected": -268.87846886,
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"updated_at": "2021-11-28T01:35:39.149000Z",
"spacegroup": 1
},
{
"id": "mp-1225234",
"created_at": "2022-09-04T14:42:12.378978Z",
"structure_string": "Er2 Se3 O12\n1.0\n-0.082983 0.000000 -6.552666\n0.000000 -7.047317 0.000000\n-5.949113 -3.523658 1.368516\nEr Se O\n2 3 12\ndirect\n0.862248 0.853229 0.420980 Er\n0.137752 0.274209 0.579020 Er\n0.370864 0.743609 0.584788 Se\n0.629136 0.328398 0.415212 Se\n0.000000 0.381109 0.000000 Se\n0.513632 0.876307 0.387539 O\n0.486368 0.263845 0.612461 O\n0.826036 0.110461 0.540121 O\n0.173964 0.650583 0.459879 O\n0.828957 0.196468 0.093738 O\n0.171043 0.290206 0.906262 O\n0.806382 0.496456 0.466572 O\n0.193618 0.963028 0.533428 O\n0.876963 0.624199 0.794420 O\n0.123037 0.418619 0.205580 O\n0.796292 0.775498 0.128278 O\n0.203708 0.903776 0.871722 O\n",
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"elements": [
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],
"chemical_system": "Er-O-Se",
"density": 4.60085577087893,
"density_atomic": 0.061700903171812524,
"volume": 275.5227091678342,
"volume_molar": 9.760214924619058,
"formula_full": "Er2 Se3 O12",
"formula_reduced": "Er2(SeO4)3",
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"energy": -109.09651642,
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"updated_at": "2021-11-28T01:35:38.050000Z",
"spacegroup": 5
},
{
"id": "mp-776178",
"created_at": "2022-09-04T14:42:12.381315Z",
"structure_string": "Fe3 Ni1 Sn2 P6 O24\n1.0\n8.645831 -0.044207 -0.031204\n4.315920 7.491675 -0.031203\n4.315920 2.479809 7.069421\nFe Ni Sn P O\n3 1 2 6 24\ndirect\n0.149573 0.149573 0.149573 Fe\n0.352127 0.352127 0.352127 Fe\n0.648591 0.648591 0.648591 Fe\n0.852509 0.852509 0.852509 Ni\n0.999090 0.999090 0.999090 Sn\n0.499191 0.499191 0.499191 Sn\n0.750473 0.455852 0.041581 P\n0.250090 0.546302 0.957833 P\n0.546302 0.957833 0.250090 P\n0.957833 0.250090 0.546302 P\n0.041581 0.750473 0.455852 P\n0.455852 0.041581 0.750473 P\n0.111478 0.315954 0.504767 O\n0.315954 0.504767 0.111478 O\n0.057324 0.911898 0.251474 O\n0.504767 0.111478 0.315954 O\n0.011905 0.816444 0.602353 O\n0.239621 0.590710 0.429255 O\n0.251474 0.057324 0.911898 O\n0.429255 0.239621 0.590710 O\n0.183079 0.393487 0.995079 O\n0.590710 0.429255 0.239621 O\n0.090434 0.746441 0.942642 O\n0.393487 0.995079 0.183079 O\n0.602353 0.011905 0.816444 O\n0.911898 0.251474 0.057324 O\n0.409991 0.564411 0.761304 O\n0.816444 0.602353 0.011905 O\n0.564411 0.761304 0.409991 O\n0.746441 0.942642 0.090434 O\n0.761304 0.409991 0.564411 O\n0.995079 0.183079 0.393487 O\n0.492219 0.887293 0.687226 O\n0.942642 0.090434 0.746441 O\n0.687226 0.492219 0.887293 O\n0.887293 0.687226 0.492219 O\n",
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],
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"formula_full": "Fe3 Ni1 Sn2 P6 O24",
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}
]
}