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{
"id": "mp-1202226",
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"structure_string": "Na24 Ta8 S32\n1.0\n0.000000 13.742743 14.362802\n4.014252 0.000000 14.362802\n4.014252 13.742743 0.000000\nNa Ta S\n24 8 32\ndirect\n0.669110 0.830890 0.830890 Na\n0.419110 0.580890 0.580890 Na\n0.184557 0.315443 0.315443 Na\n0.934557 0.065443 0.065443 Na\n0.448888 0.544070 0.054775 Na\n0.952267 0.054775 0.544070 Na\n0.195225 0.297733 0.801112 Na\n0.705930 0.801112 0.297733 Na\n0.002215 0.442321 0.738655 Na\n0.816809 0.738655 0.442321 Na\n0.511345 0.433191 0.247785 Na\n0.807679 0.247785 0.433191 Na\n0.807540 0.971740 0.883103 Na\n0.337617 0.883103 0.971740 Na\n0.366897 0.912383 0.442460 Na\n0.278260 0.442460 0.912383 Na\n0.513660 0.232481 0.936705 Na\n0.317154 0.936705 0.232481 Na\n0.313295 0.932846 0.736340 Na\n0.017519 0.736340 0.932846 Na\n0.897599 0.916243 0.378763 Na\n0.807394 0.378763 0.916243 Na\n0.871237 0.442606 0.352401 Na\n0.333757 0.352401 0.442606 Na\n0.113107 0.899615 0.641318 Ta\n0.345959 0.641318 0.899615 Ta\n0.608682 0.904041 0.136893 Ta\n0.350385 0.136893 0.904041 Ta\n0.109516 0.620753 0.410595 Ta\n0.859136 0.410595 0.620753 Ta\n0.839405 0.390864 0.140484 Ta\n0.629247 0.140484 0.390864 Ta\n0.818831 0.177469 0.849636 S\n0.154064 0.849636 0.177469 S\n0.400364 0.095936 0.431169 S\n0.072531 0.431169 0.095936 S\n0.168066 0.704213 0.641219 S\n0.486502 0.641219 0.704213 S\n0.608781 0.763498 0.081934 S\n0.545787 0.081934 0.763498 S\n0.292054 0.783053 0.361900 S\n0.562993 0.361900 0.783053 S\n0.888100 0.687007 0.957946 S\n0.466947 0.957946 0.687007 S\n0.179040 0.926872 0.707266 S\n0.186821 0.707266 0.926872 S\n0.542734 0.063179 0.070960 S\n0.323128 0.070960 0.063179 S\n0.898386 0.913074 0.600783 S\n0.587757 0.600783 0.913074 S\n0.649217 0.662243 0.351614 S\n0.336926 0.351614 0.662243 S\n0.388102 0.429554 0.211730 S\n0.970614 0.211730 0.429554 S\n0.038270 0.279386 0.861898 S\n0.820446 0.861898 0.279386 S\n0.124748 0.563201 0.247683 S\n0.064369 0.247683 0.563201 S\n0.002317 0.185631 0.125252 S\n0.686799 0.125252 0.185631 S\n0.033716 0.565867 0.574891 S\n0.825526 0.574891 0.565867 S\n0.675109 0.424474 0.216284 S\n0.684133 0.216284 0.424474 S\n",
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"updated_at": "2021-11-28T01:35:45.800000Z",
"spacegroup": 43
},
{
"id": "mp-774074",
"created_at": "2022-09-04T14:42:08.714027Z",
"structure_string": "Na4 Sb8 O22\n1.0\n3.822496 9.874896 0.000000\n-3.822496 9.874896 0.000000\n0.000000 0.673496 7.237216\nNa Sb O\n4 8 22\ndirect\n0.990700 0.958059 0.780641 Na\n0.266400 0.261941 0.563392 Na\n0.738059 0.733600 0.436608 Na\n0.041941 0.009300 0.219359 Na\n0.427322 0.424194 0.113743 Sb\n0.431452 0.429529 0.592942 Sb\n0.587765 0.067640 0.931454 Sb\n0.070393 0.584558 0.932086 Sb\n0.415442 0.929607 0.067914 Sb\n0.932360 0.412235 0.068546 Sb\n0.570471 0.568548 0.407058 Sb\n0.575806 0.572678 0.886257 Sb\n0.479736 0.477046 0.840337 O\n0.672757 0.156645 0.062118 O\n0.159569 0.670568 0.061634 O\n0.381876 0.382059 0.364842 O\n0.562815 0.175631 0.680627 O\n0.176801 0.564679 0.682090 O\n0.335481 0.333053 0.009267 O\n0.848572 0.845792 0.848354 O\n0.972318 0.558482 0.164053 O\n0.560439 0.970629 0.164055 O\n0.029371 0.439561 0.835945 O\n0.441518 0.027682 0.835947 O\n0.154208 0.151428 0.151646 O\n0.666947 0.664519 0.990733 O\n0.435321 0.823199 0.317910 O\n0.824369 0.437185 0.319373 O\n0.617941 0.618124 0.635158 O\n0.843355 0.327243 0.937882 O\n0.329432 0.840431 0.938366 O\n0.522954 0.520264 0.159663 O\n0.675178 0.324822 0.500000 O\n0.326093 0.673907 0.500000 O\n",
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"formula_full": "Na4 Sb8 O22",
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"updated_at": "2021-11-28T01:35:45.714000Z",
"spacegroup": 5
},
{
"id": "mp-1224611",
"created_at": "2022-09-04T14:42:15.147290Z",
"structure_string": "K8 Y4 Ti4 P12 O48\n1.0\n10.306277 0.000000 0.000000\n0.000000 10.306277 0.000000\n0.000000 0.000000 10.306277\nK Y Ti P O\n8 4 4 12 48\ndirect\n0.930620 0.569380 0.430620 K\n0.569380 0.430620 0.930620 K\n0.069380 0.069380 0.069380 K\n0.430620 0.930620 0.569380 K\n0.704480 0.795520 0.204480 K\n0.795520 0.204480 0.704480 K\n0.295520 0.295520 0.295520 K\n0.204480 0.704480 0.795520 K\n0.083343 0.916657 0.416657 Y\n0.583343 0.583343 0.583343 Y\n0.416657 0.083343 0.916657 Y\n0.916657 0.416657 0.083343 Y\n0.855964 0.855964 0.855964 Ti\n0.144036 0.355964 0.644036 Ti\n0.355964 0.644036 0.144036 Ti\n0.644036 0.144036 0.355964 Ti\n0.045105 0.740067 0.115895 P\n0.884105 0.545105 0.759933 P\n0.240067 0.384105 0.954895 P\n0.545105 0.759933 0.884105 P\n0.384105 0.954895 0.240067 P\n0.740067 0.115895 0.045105 P\n0.954895 0.240067 0.384105 P\n0.115895 0.045105 0.740067 P\n0.759933 0.884105 0.545105 P\n0.454895 0.259933 0.615895 P\n0.615895 0.454895 0.259933 P\n0.259933 0.615895 0.454895 P\n0.018196 0.836742 0.225870 O\n0.774130 0.518196 0.663258 O\n0.336742 0.274130 0.981804 O\n0.518196 0.663258 0.774130 O\n0.274130 0.981804 0.336742 O\n0.836742 0.225870 0.018196 O\n0.981804 0.336742 0.274130 O\n0.225870 0.018196 0.836742 O\n0.663258 0.774130 0.518196 O\n0.481804 0.163258 0.725870 O\n0.725870 0.481804 0.163258 O\n0.163258 0.725870 0.481804 O\n0.972174 0.793410 0.993560 O\n0.006440 0.472174 0.706590 O\n0.293410 0.506440 0.027826 O\n0.472174 0.706590 0.006440 O\n0.506440 0.027826 0.293410 O\n0.793410 0.993560 0.972174 O\n0.027826 0.293410 0.506440 O\n0.993560 0.972174 0.793410 O\n0.706590 0.006440 0.472174 O\n0.527826 0.206590 0.493560 O\n0.493560 0.527826 0.206590 O\n0.206590 0.493560 0.527826 O\n0.193583 0.735056 0.084323 O\n0.915677 0.693583 0.764944 O\n0.235056 0.415677 0.806417 O\n0.693583 0.764944 0.915677 O\n0.415677 0.806417 0.235056 O\n0.735056 0.084323 0.193583 O\n0.806417 0.235056 0.415677 O\n0.084323 0.193583 0.735056 O\n0.764944 0.915677 0.693583 O\n0.306417 0.264944 0.584323 O\n0.584323 0.306417 0.264944 O\n0.264944 0.584323 0.306417 O\n0.992378 0.606343 0.152476 O\n0.847524 0.492378 0.893657 O\n0.106343 0.347524 0.007622 O\n0.492378 0.893657 0.847524 O\n0.347524 0.007622 0.106343 O\n0.606343 0.152476 0.992378 O\n0.007622 0.106343 0.347524 O\n0.152476 0.992378 0.606343 O\n0.893657 0.847524 0.492378 O\n0.507622 0.393657 0.652476 O\n0.652476 0.507622 0.393657 O\n0.393657 0.652476 0.507622 O\n",
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],
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"volume_molar": 8.674465864102702,
"formula_full": "K8 Y4 Ti4 P12 O48",
"formula_reduced": "K2YTi(PO4)3",
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"energy": -603.78924847,
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"spacegroup": 198
},
{
"id": "mp-1093608",
"created_at": "2022-09-04T14:42:52.323832Z",
"structure_string": "La2 Ga1 Cu1\n1.0\n-5.347984 7.314074 10.245096\n5.347984 -7.314074 10.245096\n5.347984 7.314074 -10.245096\nLa Ga Cu\n2 1 1\ndirect\n0.000000 0.243737 0.243737 La\n0.000000 0.756263 0.756263 La\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
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],
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"volume": 1602.9702891563988,
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"formula_full": "La2 Ga1 Cu1",
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"spacegroup": 71
},
{
"id": "mp-2513",
"created_at": "2022-09-04T14:42:25.810455Z",
"structure_string": "As8 Pt4\n1.0\n6.064127 0.000000 0.000000\n0.000000 6.064127 0.000000\n0.000000 0.000000 6.064127\nAs Pt\n8 4\ndirect\n0.383323 0.383323 0.383323 As\n0.116677 0.616677 0.883323 As\n0.883323 0.116677 0.616677 As\n0.616677 0.883323 0.116677 As\n0.616677 0.616677 0.616677 As\n0.883323 0.383323 0.116677 As\n0.116677 0.883323 0.383323 As\n0.383323 0.116677 0.883323 As\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
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],
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"volume": 223.00000060599683,
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},
{
"id": "mp-867030",
"created_at": "2022-09-04T14:42:13.123196Z",
"structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 Ca\n0.390864 0.376224 0.043077 Ca\n0.890864 0.123776 0.043077 Ca\n0.390864 0.876224 0.456923 Ca\n0.109136 0.376224 0.543077 Ca\n0.609136 0.623776 0.956923 Ca\n0.382887 0.593808 0.796294 Sn\n0.882887 0.406192 0.703706 Sn\n0.617113 0.906192 0.296294 Sn\n0.117113 0.093808 0.203706 Sn\n0.617113 0.406192 0.203706 Sn\n0.117113 0.593808 0.296294 Sn\n0.382887 0.093808 0.703706 Sn\n0.882887 0.906192 0.796294 Sn\n0.321848 0.925982 0.853615 Sn\n0.821848 0.074018 0.646385 Sn\n0.678152 0.574018 0.353615 Sn\n0.178152 0.425982 0.146385 Sn\n0.678152 0.074018 0.146385 Sn\n0.178152 0.925982 0.353615 Sn\n0.321848 0.425982 0.646385 Sn\n0.821848 0.574018 0.853615 Sn\n0.170122 0.928833 0.656619 Sn\n0.670122 0.071167 0.843381 Sn\n0.829878 0.571167 0.156619 Sn\n0.329878 0.428833 0.343381 Sn\n0.829878 0.071167 0.343381 Sn\n0.329878 0.928833 0.156619 Sn\n0.170122 0.428833 0.843381 Sn\n0.670122 0.571167 0.656619 Sn\n0.120430 0.564585 0.980673 Sn\n0.620430 0.435415 0.519327 Sn\n0.879570 0.935415 0.480673 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"id": "mp-1245115",
"created_at": "2022-09-04T14:43:09.076697Z",
"structure_string": "Sn40 O40\n1.0\n12.053511 0.184362 -0.457437\n0.182090 12.222763 0.710340\n-0.456717 0.696910 12.186919\nSn O\n40 40\ndirect\n0.834604 0.060665 0.773052 Sn\n0.718022 0.493132 0.145056 Sn\n0.600861 0.554168 0.496407 Sn\n0.696381 0.805287 0.259518 Sn\n0.931614 0.989392 0.474239 Sn\n0.351630 0.236134 0.436451 Sn\n0.884368 0.570781 0.581748 Sn\n0.244220 0.801771 0.149502 Sn\n0.159226 0.898776 0.393948 Sn\n0.673961 0.310262 0.896717 Sn\n0.653943 0.033076 0.993883 Sn\n0.417698 0.816693 0.455918 Sn\n0.910767 0.958581 0.191868 Sn\n0.003711 0.234535 0.670940 Sn\n0.750646 0.204896 0.220844 Sn\n0.399386 0.113544 0.167304 Sn\n0.538813 0.071334 0.688958 Sn\n0.960221 0.225755 0.021628 Sn\n0.354385 0.048829 0.912345 Sn\n0.062922 0.961105 0.936122 Sn\n0.419311 0.431607 0.020294 Sn\n0.047790 0.439366 0.151694 Sn\n0.276481 0.472261 0.317009 Sn\n0.510447 0.679593 0.092253 Sn\n0.515196 0.663132 0.810753 Sn\n0.939029 0.816166 0.679844 Sn\n0.735983 0.345183 0.634388 Sn\n0.409991 0.320107 0.760668 Sn\n0.153063 0.616434 0.588048 Sn\n0.201326 0.585055 0.968438 Sn\n0.546073 0.090821 0.421753 Sn\n0.968364 0.720041 0.064685 Sn\n0.198865 0.378870 0.583305 Sn\n0.880878 0.492497 0.880360 Sn\n0.031171 0.250965 0.391562 Sn\n0.235639 0.054692 0.604061 Sn\n0.211517 0.263245 0.988996 Sn\n0.988957 0.664194 0.334760 Sn\n0.659668 0.817973 0.625251 Sn\n0.261805 0.812451 0.786758 Sn\n0.025293 0.349271 0.527154 O\n0.980271 0.129659 0.535433 O\n0.597483 0.684183 0.956135 O\n0.488170 0.051215 0.039247 O\n0.810173 0.486441 0.716070 O\n0.801585 0.725563 0.584180 O\n0.533351 0.494482 0.125617 O\n0.374358 0.599294 0.975998 O\n0.126638 0.734877 0.451118 O\n0.262524 0.082988 0.049117 O\n0.307688 0.217786 0.865152 O\n0.085738 0.751115 0.199463 O\n0.740468 0.940708 0.136502 O\n0.531781 0.193835 0.791393 O\n0.614781 0.128453 0.276982 O\n0.259253 0.692540 0.682089 O\n0.294116 0.928326 0.505633 O\n0.877090 0.802656 0.282347 O\n0.120103 0.402737 0.314507 O\n0.745654 0.445703 0.976981 O\n0.258164 0.430244 0.932898 O\n0.683638 0.661785 0.175212 O\n0.631071 0.139406 0.557481 O\n0.559678 0.919511 0.466516 O\n0.426886 0.811631 0.800895 O\n0.944729 0.581660 0.169507 O\n0.507440 0.377318 0.903123 O\n0.789692 0.910271 0.685811 O\n0.290727 0.856899 0.300215 O\n0.941802 0.083611 0.933612 O\n0.577059 0.416188 0.596760 O\n0.359575 0.287696 0.098351 O\n0.196047 0.161159 0.450216 O\n0.378902 0.148423 0.603210 O\n0.762725 0.491397 0.493346 O\n0.201085 0.525348 0.139755 O\n0.865588 0.051346 0.319157 O\n0.695013 0.190333 0.044511 O\n0.933212 0.330127 0.878666 O\n0.981795 0.952321 0.781395 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.008689390998061,
"density_atomic": 0.04478237234540827,
"volume": 1786.4171952070053,
"volume_molar": 13.44756975702623,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -470.67792549,
"energy_per_atom": -5.883474068625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.19792549,
"band_gap": 0.4426999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.719000Z",
"spacegroup": 1
}
]
}