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{
"id": "mp-1217513",
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"structure_string": "Te15 Mo2 Br12 O2\n1.0\n-0.004225 8.182497 0.005574\n7.476378 2.050879 13.266857\n7.786857 -2.051693 -3.225731\nTe Mo Br O\n15 2 12 2\ndirect\n0.694594 0.843998 0.627567 Te\n0.196734 0.844138 0.628277 Te\n0.308076 0.148540 0.386339 Te\n0.809489 0.149662 0.383753 Te\n0.944013 0.955991 0.732076 Te\n0.441346 0.961049 0.724027 Te\n0.056647 0.039731 0.269739 Te\n0.558133 0.039817 0.270631 Te\n0.793940 0.700003 0.876733 Te\n0.294310 0.700039 0.877239 Te\n0.203727 0.307149 0.121511 Te\n0.703118 0.307947 0.119852 Te\n0.074763 0.754836 0.053269 Te\n0.425336 0.238439 0.940828 Te\n0.925499 0.236513 0.940420 Te\n0.543958 0.500420 0.500380 Mo\n0.045106 0.500510 0.499596 Mo\n0.948533 0.666141 0.466762 Br\n0.451129 0.668068 0.475227 Br\n0.046547 0.332099 0.520773 Br\n0.547084 0.332468 0.522268 Br\n0.075980 0.491506 0.798404 Br\n0.575776 0.494209 0.800448 Br\n0.920689 0.504526 0.196966 Br\n0.422223 0.505960 0.198136 Br\n0.172490 0.100126 0.802238 Br\n0.679281 0.100335 0.802104 Br\n0.819984 0.911188 0.198838 Br\n0.324474 0.910921 0.200341 Br\n0.258941 0.499936 0.499522 O\n0.757480 0.499736 0.499738 O\n",
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{
"id": "mp-1186964",
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"structure_string": "Sc6 Bi2\n1.0\n3.264172 -5.653712 0.000000\n3.264172 5.653712 0.000000\n0.000000 0.000000 5.173581\nSc Bi\n6 2\ndirect\n0.164914 0.329828 0.250000 Sc\n0.670172 0.835086 0.250000 Sc\n0.164914 0.835086 0.250000 Sc\n0.835086 0.670172 0.750000 Sc\n0.329828 0.164914 0.750000 Sc\n0.835086 0.164914 0.750000 Sc\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
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"updated_at": "2021-11-28T01:37:18.562000Z",
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{
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"structure_string": "As2 I6 F12\n1.0\n6.071606 0.000000 0.000000\n-1.124677 8.210438 0.000000\n-2.145654 -0.374788 10.387332\nAs I F\n2 6 12\ndirect\n0.553176 0.775896 0.805899 As\n0.446824 0.224104 0.194101 As\n0.776810 0.768768 0.463644 I\n0.223190 0.231232 0.536356 I\n0.099133 0.619008 0.172936 I\n0.900867 0.380992 0.827064 I\n0.814205 0.825087 0.217474 I\n0.185795 0.174913 0.782526 I\n0.336631 0.679742 0.682038 F\n0.663369 0.320258 0.317962 F\n0.527500 0.968232 0.734417 F\n0.472500 0.031768 0.265583 F\n0.356448 0.808243 0.901277 F\n0.643552 0.191757 0.098723 F\n0.590153 0.582683 0.876006 F\n0.409847 0.417317 0.123994 F\n0.239460 0.255953 0.288650 F\n0.760540 0.744047 0.711350 F\n0.220277 0.129406 0.071934 F\n0.779723 0.870594 0.928066 F\n",
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{
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"structure_string": "La3 Mg3\n1.0\n1.902769 -8.526715 0.000000\n1.902769 8.526715 0.000000\n0.000000 0.000000 5.688446\nLa Mg\n3 3\ndirect\n0.982933 0.017067 0.000000 La\n0.647865 0.352135 0.000000 La\n0.799336 0.200664 0.500000 La\n0.320947 0.679053 0.000000 Mg\n0.114164 0.885836 0.500000 Mg\n0.468088 0.531912 0.500000 Mg\n",
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{
"id": "mp-1180296",
"created_at": "2022-09-04T14:46:05.784720Z",
"structure_string": "Mo4 O14\n1.0\n3.745963 0.000000 0.000000\n0.000000 7.451122 0.000000\n0.000000 2.171075 9.667604\nMo O\n4 14\ndirect\n0.250000 0.807411 0.985360 Mo\n0.750000 0.192589 0.014640 Mo\n0.750000 0.847635 0.419883 Mo\n0.250000 0.152365 0.580117 Mo\n0.750000 0.716864 0.644999 O\n0.250000 0.283136 0.355001 O\n0.250000 0.635040 0.894501 O\n0.750000 0.364960 0.105499 O\n0.750000 0.899309 0.967298 O\n0.250000 0.100691 0.032702 O\n0.250000 0.689258 0.154930 O\n0.750000 0.310742 0.845070 O\n0.250000 0.889009 0.474184 O\n0.750000 0.110991 0.525816 O\n0.250000 0.013625 0.747229 O\n0.750000 0.986375 0.252771 O\n0.750000 0.625646 0.397503 O\n0.250000 0.374354 0.602497 O\n",
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"formula_full": "Mo4 O14",
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},
{
"id": "mp-1174160",
"created_at": "2022-09-04T14:46:05.786117Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.914448 5.009747 0.000000\n-2.914448 5.009747 0.000000\n0.000000 3.380207 4.814693\nLi Mn Co O\n5 1 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.750494 0.750494 0.784110 O\n0.237757 0.237757 0.759252 O\n0.223394 0.754788 0.776137 O\n0.754788 0.223394 0.776137 O\n0.249506 0.249506 0.215890 O\n0.762243 0.762243 0.240748 O\n0.776606 0.245212 0.223863 O\n0.245212 0.776606 0.223863 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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{
"id": "mp-754347",
"created_at": "2022-09-04T14:46:05.796034Z",
"structure_string": "Li4 V4 B4 O16\n1.0\n8.176714 0.000003 0.074798\n-0.000010 4.852200 0.000117\n-2.394312 0.000191 7.971640\nLi V B O\n4 4 4 16\ndirect\n0.124889 0.827762 0.989270 Li\n0.233993 0.311139 0.492438 Li\n0.624859 0.172257 0.989304 Li\n0.734005 0.688821 0.492445 Li\n0.975775 0.679992 0.242564 V\n0.364587 0.815298 0.742002 V\n0.475788 0.320023 0.242530 V\n0.864498 0.184617 0.742117 V\n0.246607 0.309628 0.868042 B\n0.344936 0.805450 0.365379 B\n0.746595 0.690346 0.868058 B\n0.844913 0.194555 0.365450 B\n0.081070 0.196495 0.876883 O\n0.995905 0.343528 0.345943 O\n0.235555 0.610503 0.846911 O\n0.299883 0.180833 0.727418 O\n0.195174 0.722936 0.226659 O\n0.305432 0.717223 0.523171 O\n0.581110 0.803810 0.876913 O\n0.372602 0.105363 0.366990 O\n0.377462 0.230675 0.024985 O\n0.495916 0.656462 0.345927 O\n0.735455 0.389537 0.846884 O\n0.799881 0.819076 0.727425 O\n0.695186 0.277071 0.226685 O\n0.805437 0.282801 0.523246 O\n0.872615 0.894566 0.366976 O\n0.877469 0.769233 0.024983 O\n",
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{
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"structure_string": "La4 I12 O38\n1.0\n11.257670 0.000000 0.000000\n0.000000 7.444486 0.000000\n0.000000 6.998961 10.923962\nLa I O\n4 12 38\ndirect\n0.501484 0.100108 0.077938 La\n0.498516 0.100108 0.577938 La\n0.020679 0.494938 0.676666 La\n0.979321 0.494938 0.176666 La\n0.850550 0.100136 0.077854 I\n0.149450 0.100136 0.577854 I\n0.666919 0.332227 0.759193 I\n0.333081 0.332227 0.259193 I\n0.329893 0.553655 0.786836 I\n0.670107 0.553655 0.286836 I\n0.467073 0.749964 0.445728 I\n0.532927 0.749964 0.945728 I\n0.148848 0.766346 0.320023 I\n0.851152 0.766346 0.820023 I\n0.810774 0.028453 0.449448 I\n0.189226 0.028453 0.949448 I\n0.710831 0.115801 0.143938 O\n0.289169 0.115801 0.643938 O\n0.871562 0.809482 0.172053 O\n0.128438 0.809482 0.672053 O\n0.949779 0.172386 0.162675 O\n0.050221 0.172386 0.662675 O\n0.664813 0.163301 0.926594 O\n0.335187 0.163301 0.426594 O\n0.825799 0.306235 0.741127 O\n0.174201 0.306235 0.241127 O\n0.618726 0.117983 0.738384 O\n0.381274 0.117983 0.238384 O\n0.456256 0.367851 0.846310 O\n0.543744 0.367851 0.346310 O\n0.233208 0.395224 0.748405 O\n0.766792 0.395224 0.248405 O\n0.387733 0.740662 0.633035 O\n0.612267 0.740662 0.133035 O\n0.543391 0.809120 0.304462 O\n0.456609 0.809120 0.804462 O\n0.519975 0.473247 0.541604 O\n0.480025 0.473247 0.041604 O\n0.576527 0.881854 0.489801 O\n0.423473 0.881854 0.989801 O\n0.055194 0.543006 0.345820 O\n0.944806 0.543006 0.845820 O\n0.294134 0.647468 0.332444 O\n0.705866 0.647468 0.832444 O\n0.133166 0.718590 0.473049 O\n0.866834 0.718590 0.973049 O\n0.954153 0.166243 0.406936 O\n0.045847 0.166243 0.906936 O\n0.732897 0.151080 0.520498 O\n0.267103 0.151080 0.020498 O\n0.861611 0.786655 0.594508 O\n0.138389 0.786655 0.094508 O\n0.895349 0.532286 0.493970 O\n0.104651 0.532286 0.993970 O\n",
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.788000Z",
"spacegroup": 165
},
{
"id": "mp-1180509",
"created_at": "2022-09-04T14:46:05.942521Z",
"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n7.509383 -0.221904 -2.699883\n-0.643397 7.608330 0.631437\n-0.042648 0.114337 6.176225\nMo H N O F\n2 16 4 10 4\ndirect\n0.741266 0.799141 0.906770 Mo\n0.258734 0.200859 0.093230 Mo\n0.562913 0.304480 0.899337 H\n0.437087 0.695520 0.100663 H\n0.616188 0.190419 0.714658 H\n0.383812 0.809581 0.285342 H\n0.445362 0.318131 0.611597 H\n0.554638 0.681869 0.388403 H\n0.657297 0.417874 0.712670 H\n0.342703 0.582126 0.287330 H\n0.955242 0.707056 0.613490 H\n0.044758 0.292944 0.386510 H\n0.141145 0.852887 0.639315 H\n0.858855 0.147113 0.360685 H\n0.157141 0.634907 0.664110 H\n0.842859 0.365093 0.335890 H\n0.048114 0.735072 0.401069 H\n0.951886 0.264928 0.598931 H\n0.571865 0.306684 0.736218 N\n0.428135 0.693316 0.263782 N\n0.076143 0.732579 0.579452 N\n0.923857 0.267421 0.420548 N\n0.726922 0.933773 0.105523 O\n0.273078 0.066227 0.894477 O\n0.678923 0.967074 0.626747 O\n0.321077 0.032926 0.373253 O\n0.873740 0.960867 0.741435 O\n0.126260 0.039133 0.258565 O\n0.962554 0.690243 0.089102 O\n0.037446 0.309757 0.910898 O\n0.800868 0.576190 0.099538 O\n0.199132 0.423810 0.900462 O\n0.483467 0.694691 0.815680 F\n0.516533 0.305309 0.184320 F\n0.738689 0.623686 0.632525 F\n0.261311 0.376314 0.367475 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mo",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-Mo-N-O",
"density": 2.367051107920354,
"density_atomic": 0.10262954435096433,
"volume": 350.77618465195627,
"volume_molar": 5.867843220082868,
"formula_full": "Mo2 H16 N4 O10 F4",
"formula_reduced": "MoH8N2O5F2",
"formula_anonymous": "AB2C2D5E8",
"energy": -202.10616779000003,
"energy_per_atom": -5.614060216388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.80016779,
"band_gap": 2.6476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.916000Z",
"spacegroup": 2
},
{
"id": "mp-1193010",
"created_at": "2022-09-04T14:46:04.984924Z",
"structure_string": "Gd2 Mn17 C3\n1.0\n4.849230 -4.301492 0.000000\n4.849230 4.301492 0.000000\n1.033607 0.000000 6.399181\nGd Mn C\n2 17 3\ndirect\n0.650163 0.650163 0.650163 Gd\n0.349837 0.349837 0.349837 Gd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.721045 0.278955 0.000000 Mn\n0.000000 0.721045 0.278955 Mn\n0.278955 0.000000 0.721045 Mn\n0.000000 0.278955 0.721045 Mn\n0.721045 0.000000 0.278955 Mn\n0.278955 0.721045 0.000000 Mn\n0.338437 0.338437 0.867223 Mn\n0.867223 0.338437 0.338437 Mn\n0.338437 0.867223 0.338437 Mn\n0.661563 0.661563 0.132777 Mn\n0.132777 0.661563 0.661563 Mn\n0.661563 0.132777 0.661563 Mn\n0.906384 0.906384 0.906384 Mn\n0.093616 0.093616 0.093616 Mn\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Mn",
"C"
],
"chemical_system": "C-Gd-Mn",
"density": 7.9896870268390545,
"density_atomic": 0.08240933090426214,
"volume": 266.9600609372522,
"volume_molar": 7.307595746646865,
"formula_full": "Gd2 Mn17 C3",
"formula_reduced": "Gd2Mn17C3",
"formula_anonymous": "A2B3C17",
"energy": -203.43547948,
"energy_per_atom": -9.24706724909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.43547948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6866867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.201000Z",
"spacegroup": 166
}
]
}