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{
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{
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},
{
"id": "mp-557043",
"created_at": "2022-09-04T14:44:20.494380Z",
"structure_string": "Ba2 Nd2 Ti2 Cu2 O11\n1.0\n3.937893 0.000000 0.000000\n0.000000 3.937893 0.000000\n0.000000 0.000000 16.036370\nBa Nd Ti Cu O\n2 2 2 2 11\ndirect\n0.500000 0.500000 0.233747 Ba\n0.500000 0.500000 0.766253 Ba\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.625631 Ti\n0.000000 0.000000 0.374369 Ti\n0.000000 0.000000 0.106502 Cu\n0.000000 0.000000 0.893498 Cu\n0.500000 0.000000 0.612548 O\n0.000000 0.500000 0.612548 O\n0.500000 0.000000 0.904347 O\n0.000000 0.500000 0.095653 O\n0.500000 0.000000 0.095653 O\n0.000000 0.500000 0.387452 O\n0.000000 0.000000 0.258188 O\n0.000000 0.000000 0.741812 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.387452 O\n0.000000 0.500000 0.904347 O\n",
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"density": 6.423489915304013,
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"volume": 248.6760101077176,
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"formula_full": "Ba2 Nd2 Ti2 Cu2 O11",
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},
{
"id": "mp-1224708",
"created_at": "2022-09-04T14:44:20.192377Z",
"structure_string": "Fe4 Pb2 Se8 O24\n1.0\n-0.625903 6.939485 -0.469432\n-5.287621 0.049762 7.803122\n5.314358 0.060238 7.707846\nFe Pb Se O\n4 2 8 24\ndirect\n0.000234 0.750421 0.751956 Fe\n0.500171 0.750175 0.248300 Fe\n0.000238 0.250422 0.251987 Fe\n0.500191 0.250162 0.748291 Fe\n0.007340 0.532224 0.481630 Pb\n0.007346 0.032258 0.981613 Pb\n0.554298 0.127415 0.132601 Se\n0.554303 0.627408 0.632618 Se\n0.446469 0.872664 0.867717 Se\n0.446467 0.372660 0.367719 Se\n0.800247 0.098101 0.578577 Se\n0.800256 0.598099 0.078593 Se\n0.198644 0.903163 0.419797 Se\n0.198632 0.403164 0.919788 Se\n0.716333 0.722189 0.711722 O\n0.716327 0.222193 0.211723 O\n0.284425 0.277321 0.288436 O\n0.284405 0.777291 0.788579 O\n0.988293 0.184291 0.478843 O\n0.988287 0.684289 0.978849 O\n0.012445 0.811480 0.520590 O\n0.012442 0.311481 0.020592 O\n0.654976 0.624266 0.468026 O\n0.654973 0.124273 0.968016 O\n0.347744 0.376007 0.532088 O\n0.347748 0.876010 0.032082 O\n0.928472 0.963852 0.741675 O\n0.928573 0.463885 0.241689 O\n0.071302 0.035299 0.256795 O\n0.071255 0.535348 0.756727 O\n0.591881 0.943962 0.265879 O\n0.591881 0.443950 0.765880 O\n0.402213 0.056382 0.735977 O\n0.402210 0.556376 0.235972 O\n0.749839 0.233200 0.657712 O\n0.749845 0.733203 0.157718 O\n0.250548 0.762156 0.347525 O\n0.250547 0.262157 0.847516 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 4.809055309450831,
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"formula_full": "Fe4 Pb2 Se8 O24",
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"energy": -242.61846748,
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{
"id": "mp-1018119",
"created_at": "2022-09-04T14:44:20.196536Z",
"structure_string": "V1 Co1 Sn1\n1.0\n0.000000 2.969049 2.969049\n2.969049 0.000000 2.969049\n2.969049 2.969049 0.000000\nV Co Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
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"elements": [
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"density": 7.251271317014256,
"density_atomic": 0.05731115537954264,
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"formula_full": "V1 Co1 Sn1",
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"spacegroup": 216
},
{
"id": "mp-1220106",
"created_at": "2022-09-04T14:44:20.197821Z",
"structure_string": "Pr12 Si5 Se28\n1.0\n-10.699820 0.000000 0.000000\n-0.001260 -12.151417 0.000000\n5.349160 6.069315 9.252383\nPr Si Se\n12 5 28\ndirect\n0.125077 0.305664 0.347346 Pr\n0.130314 0.796272 0.365602 Pr\n0.635704 0.494822 0.762315 Pr\n0.652580 0.021190 0.779595 Pr\n0.232297 0.549169 0.869237 Pr\n0.224185 0.069365 0.875444 Pr\n0.863791 0.695771 0.632932 Pr\n0.878979 0.191736 0.654440 Pr\n0.346900 0.478172 0.224388 Pr\n0.365166 0.993531 0.230497 Pr\n0.776929 0.426376 0.122474 Pr\n0.766941 0.945260 0.133115 Pr\n0.336995 0.747919 0.669291 Si\n0.329868 0.245527 0.664699 Si\n0.667198 0.333157 0.333514 Si\n0.666324 0.831435 0.333340 Si\n0.999676 0.736250 0.000527 Si\n0.333466 0.560446 0.666307 Se\n0.334004 0.061046 0.667433 Se\n0.659752 0.639444 0.320791 Se\n0.673895 0.152970 0.345974 Se\n0.478032 0.936338 0.895027 Se\n0.480241 0.432436 0.891858 Se\n0.112975 0.786813 0.599064 Se\n0.101756 0.274793 0.574539 Se\n0.426572 0.752630 0.530486 Se\n0.400413 0.243021 0.511168 Se\n0.523365 0.294244 0.108222 Se\n0.520719 0.791185 0.105122 Se\n0.894252 0.448597 0.418229 Se\n0.892618 0.944955 0.412333 Se\n0.586054 0.480132 0.479834 Se\n0.582865 0.975932 0.475717 Se\n0.234532 0.701248 0.152843 Se\n0.259500 0.197180 0.165957 Se\n0.847670 0.665882 0.081443 Se\n0.834609 0.160531 0.093640 Se\n0.907124 0.984365 0.740737 Se\n0.917627 0.508222 0.765600 Se\n0.740220 0.281960 0.830528 Se\n0.771202 0.774875 0.855990 Se\n0.168797 0.321447 0.908076 Se\n0.141940 0.803968 0.914956 Se\n0.083848 0.959268 0.227033 Se\n0.093030 0.499458 0.262335 Se\n",
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],
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"volume": 1202.976098299274,
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"formula_full": "Pr12 Si5 Se28",
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{
"id": "mp-1179390",
"created_at": "2022-09-04T14:44:20.200198Z",
"structure_string": "Rb7 Th6 F32\n1.0\n7.857058 4.538189 3.697967\n-7.855782 4.533018 3.702090\n-0.003684 -9.068869 3.696119\nRb Th F\n7 6 32\ndirect\n0.923070 0.783227 0.316465 Rb\n0.782658 0.317507 0.922627 Rb\n0.316926 0.922722 0.782317 Rb\n0.076203 0.217752 0.682602 Rb\n0.217551 0.682272 0.075887 Rb\n0.683023 0.076807 0.216570 Rb\n0.000689 0.000562 0.001410 Rb\n0.381157 0.139147 0.458102 Th\n0.139289 0.458642 0.380578 Th\n0.457544 0.380638 0.138475 Th\n0.619681 0.860683 0.542223 Th\n0.860797 0.542492 0.619330 Th\n0.542127 0.618694 0.859594 Th\n0.218891 0.028976 0.554219 F\n0.027559 0.553922 0.217971 F\n0.553000 0.218536 0.026557 F\n0.781771 0.972068 0.446401 F\n0.972776 0.447129 0.781634 F\n0.446724 0.780453 0.971688 F\n0.179915 0.944650 0.245813 F\n0.945737 0.247226 0.176687 F\n0.245609 0.177260 0.945519 F\n0.822387 0.054137 0.754250 F\n0.054140 0.754180 0.822661 F\n0.753528 0.821881 0.053456 F\n0.477059 0.945162 0.358485 F\n0.945791 0.359599 0.475866 F\n0.358051 0.474900 0.943786 F\n0.523820 0.053805 0.641458 F\n0.053949 0.642428 0.523313 F\n0.641087 0.524032 0.054529 F\n0.542015 0.651557 0.299913 F\n0.653616 0.298352 0.542181 F\n0.297535 0.541381 0.652785 F\n0.459175 0.346541 0.701754 F\n0.347134 0.702147 0.458697 F\n0.700148 0.458224 0.347506 F\n0.767235 0.584901 0.826393 F\n0.585098 0.825267 0.766209 F\n0.826583 0.767498 0.586174 F\n0.235514 0.416872 0.175526 F\n0.416408 0.177265 0.235520 F\n0.170434 0.229435 0.409980 F\n0.590464 0.588700 0.587959 F\n0.406231 0.410372 0.418929 F\n",
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{
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"structure_string": "Pr1 Al2 Zn2\n1.0\n-2.107751 2.107751 5.516228\n2.107751 -2.107751 5.516228\n2.107751 2.107751 -5.516228\nPr Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.611722 0.611722 0.000000 Zn\n0.388278 0.388278 0.000000 Zn\n",
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{
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"structure_string": "K4 Sr4 Sb4 W4 O24\n1.0\n8.405963 0.000000 0.000000\n0.000000 8.431931 0.000000\n0.000000 0.000000 8.410482\nK Sr Sb W O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019083 0.235089 0.263682 O\n0.980917 0.764911 0.263682 O\n0.980917 0.235089 0.736318 O\n0.019083 0.764911 0.736318 O\n0.264880 0.018426 0.223947 O\n0.264880 0.981574 0.776053 O\n0.735120 0.981574 0.223947 O\n0.735120 0.018426 0.776053 O\n0.233889 0.256401 0.018780 O\n0.766111 0.256401 0.981220 O\n0.233889 0.743599 0.981220 O\n0.766111 0.743599 0.018780 O\n0.480917 0.264911 0.236318 O\n0.519083 0.735089 0.236318 O\n0.519083 0.264911 0.763682 O\n0.480917 0.735089 0.763682 O\n0.235120 0.481574 0.276053 O\n0.235120 0.518426 0.723947 O\n0.764880 0.518426 0.276053 O\n0.764880 0.481574 0.723947 O\n0.266111 0.243599 0.481220 O\n0.733889 0.243599 0.518780 O\n0.266111 0.756401 0.518780 O\n0.733889 0.756401 0.481220 O\n",
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{
"id": "mp-1110768",
"created_at": "2022-09-04T14:44:21.108689Z",
"structure_string": "Rb2 Na1 Sb1 I6\n1.0\n0.000000 6.170131 6.170131\n6.170131 0.000000 6.170131\n6.170131 6.170131 0.000000\nRb Na Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754974 0.245026 0.245026 I\n0.245026 0.245026 0.754974 I\n0.245026 0.754974 0.754974 I\n0.245026 0.754974 0.245026 I\n0.754974 0.245026 0.754974 I\n0.754974 0.754974 0.245026 I\n",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -26.17645081,
"band_gap": 1.8884000000000003,
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"total_magnetization": 0.0014087,
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"updated_at": "2021-11-28T01:36:37.967000Z",
"spacegroup": 225
},
{
"id": "mp-557416",
"created_at": "2022-09-04T14:44:20.209400Z",
"structure_string": "Sb8 Mo4 O24\n1.0\n-7.665090 0.000000 0.000000\n-0.812807 -7.656304 0.000000\n3.497764 3.219344 9.183814\nSb Mo O\n8 4 24\ndirect\n0.443334 0.375234 0.673812 Sb\n0.075545 0.130618 0.336806 Sb\n0.121200 0.577156 0.338124 Sb\n0.631922 0.056424 0.329114 Sb\n0.924455 0.869382 0.663194 Sb\n0.556666 0.624766 0.326188 Sb\n0.878800 0.422844 0.661876 Sb\n0.368078 0.943576 0.670886 Sb\n0.771053 0.276360 0.001696 Mo\n0.273966 0.227142 0.014145 Mo\n0.726034 0.772858 0.985855 Mo\n0.228947 0.723640 0.998304 Mo\n0.736501 0.581342 0.811816 O\n0.112533 0.809467 0.556853 O\n0.582797 0.223505 0.810594 O\n0.221450 0.099615 0.810112 O\n0.625614 0.294095 0.562259 O\n0.030608 0.745194 0.058423 O\n0.750351 0.969055 0.936427 O\n0.887467 0.190533 0.443147 O\n0.301216 0.126005 0.560675 O\n0.195873 0.388328 0.441778 O\n0.254904 0.477649 0.942186 O\n0.417203 0.776495 0.189406 O\n0.520998 0.242755 0.058917 O\n0.249649 0.030945 0.063573 O\n0.263499 0.418658 0.188184 O\n0.698784 0.873995 0.439325 O\n0.804127 0.611672 0.558222 O\n0.778550 0.900385 0.189888 O\n0.374386 0.705905 0.437741 O\n0.969392 0.254806 0.941577 O\n0.745096 0.522351 0.057814 O\n0.479002 0.757245 0.941083 O\n0.100447 0.737217 0.811389 O\n0.899553 0.262783 0.188611 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sb",
"density": 5.366538626812933,
"density_atomic": 0.066794852284251,
"volume": 538.963689099858,
"volume_molar": 9.015875556356175,
"formula_full": "Sb8 Mo4 O24",
"formula_reduced": "Sb2MoO6",
"formula_anonymous": "AB2C6",
"energy": -261.83614246,
"energy_per_atom": -7.273226179444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.54014246,
"band_gap": 1.3984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.884000Z",
"spacegroup": 2
},
{
"id": "mp-558178",
"created_at": "2022-09-04T14:44:20.219942Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n6.459186 0.000000 0.000000\n-0.986544 7.534064 0.000000\n-1.690464 -3.541633 6.356786\nK C Br N O\n2 2 2 4 8\ndirect\n0.332194 0.278102 0.126602 K\n0.667806 0.721898 0.873398 K\n0.960837 0.250058 0.535510 C\n0.039163 0.749942 0.464490 C\n0.812411 0.208367 0.707044 Br\n0.187589 0.791633 0.292956 Br\n0.843518 0.172888 0.324359 N\n0.156482 0.827112 0.675641 N\n0.181520 0.359404 0.626079 N\n0.818480 0.640596 0.373921 N\n0.717923 0.581573 0.472543 O\n0.721404 0.596592 0.186211 O\n0.359773 0.915477 0.736903 O\n0.640227 0.084523 0.263097 O\n0.282077 0.418427 0.527457 O\n0.935112 0.183430 0.195252 O\n0.278596 0.403408 0.813789 O\n0.064888 0.816570 0.804748 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.3943410245683547,
"density_atomic": 0.05818724807257762,
"volume": 309.34612988654135,
"volume_molar": 10.34958854298886,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy": -110.86974342,
"energy_per_atom": -6.15943019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.30574342,
"band_gap": 1.9626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.819000Z",
"spacegroup": 2
}
]
}