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{
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{
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"formula_full": "Al2 Sn4 P2 H48 C16",
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{
"id": "mp-707238",
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"structure_string": "K8 P8 H16 O24\n1.0\n8.720553 0.000000 0.000000\n0.000000 7.981620 0.000000\n0.000000 1.988720 12.619248\nK P H O\n8 8 16 24\ndirect\n0.450668 0.030979 0.740536 K\n0.950668 0.969021 0.759464 K\n0.549332 0.969021 0.259464 K\n0.049332 0.030979 0.240536 K\n0.724068 0.530888 0.983659 K\n0.224068 0.469112 0.516341 K\n0.275932 0.469112 0.016341 K\n0.775932 0.530888 0.483659 K\n0.499466 0.451587 0.756635 P\n0.999466 0.548413 0.743365 P\n0.500534 0.548413 0.243365 P\n0.000534 0.451587 0.256635 P\n0.692551 0.047192 0.988081 P\n0.192551 0.952808 0.511919 P\n0.307449 0.952808 0.011919 P\n0.807449 0.047192 0.488081 P\n0.340192 0.360779 0.310954 H\n0.840192 0.639221 0.189046 H\n0.659808 0.639221 0.689046 H\n0.159808 0.360779 0.810954 H\n0.593303 0.854369 0.504460 H\n0.093303 0.145631 0.995540 H\n0.406697 0.145631 0.495540 H\n0.906697 0.854369 0.004460 H\n0.624457 0.337088 0.773628 H\n0.124457 0.662912 0.726372 H\n0.375543 0.662912 0.226372 H\n0.875543 0.337088 0.273628 H\n0.488874 0.168443 0.505060 H\n0.988874 0.831557 0.994940 H\n0.511126 0.831557 0.494940 H\n0.011126 0.168443 0.005060 H\n0.365342 0.365735 0.710844 O\n0.865342 0.634265 0.789156 O\n0.634658 0.634265 0.289156 O\n0.134658 0.365735 0.210844 O\n0.479226 0.530729 0.855367 O\n0.979226 0.469271 0.644633 O\n0.520774 0.469271 0.144633 O\n0.020774 0.530729 0.355367 O\n0.565692 0.593999 0.661061 O\n0.065692 0.406001 0.838939 O\n0.434308 0.406001 0.338939 O\n0.934308 0.593999 0.161061 O\n0.758816 0.182613 0.043976 O\n0.258816 0.817387 0.456024 O\n0.241184 0.817387 0.956024 O\n0.741184 0.182613 0.543976 O\n0.706851 0.059830 0.870854 O\n0.206851 0.940170 0.629146 O\n0.293149 0.940170 0.129146 O\n0.793149 0.059830 0.370854 O\n0.625459 0.890286 0.052520 O\n0.125459 0.109714 0.447480 O\n0.374541 0.109714 0.947480 O\n0.874541 0.890286 0.552520 O\n",
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{
"id": "mp-1203996",
"created_at": "2022-09-04T14:44:13.155722Z",
"structure_string": "Sn4 H20 C16 N4 O26\n1.0\n10.219694 0.000000 0.000000\n0.000000 6.162622 0.000000\n-5.012765 0.000000 13.946125\nSn H C N O\n4 20 16 4 26\ndirect\n0.117598 0.792436 0.088072 Sn\n0.882402 0.792436 0.411928 Sn\n0.882402 0.207564 0.911928 Sn\n0.117598 0.207564 0.588072 Sn\n0.655244 0.934396 0.184556 H\n0.344756 0.934396 0.315444 H\n0.344756 0.065604 0.815444 H\n0.655244 0.065604 0.684556 H\n0.483332 0.878582 0.140883 H\n0.516668 0.878582 0.359117 H\n0.516668 0.121418 0.859117 H\n0.483332 0.121418 0.640883 H\n0.535485 0.143048 0.147381 H\n0.464515 0.143048 0.352619 H\n0.464515 0.856952 0.852619 H\n0.535485 0.856952 0.647381 H\n0.654261 0.066349 0.032228 H\n0.345739 0.066349 0.467772 H\n0.345739 0.933651 0.967772 H\n0.654261 0.933651 0.532228 H\n0.591956 0.795201 0.025138 H\n0.408044 0.795201 0.474862 H\n0.408044 0.204799 0.974862 H\n0.591956 0.204799 0.525138 H\n0.252669 0.338007 0.129387 C\n0.747331 0.338007 0.370613 C\n0.747331 0.661993 0.870613 C\n0.252669 0.661993 0.629387 C\n0.377219 0.492097 0.134092 C\n0.622781 0.492097 0.365908 C\n0.622781 0.507903 0.865908 C\n0.377219 0.507903 0.634092 C\n0.075198 0.772499 0.285656 C\n0.924802 0.772499 0.214344 C\n0.924802 0.227501 0.714344 C\n0.075198 0.227501 0.785656 C\n0.568692 0.964408 0.036727 C\n0.431308 0.964408 0.463273 C\n0.431308 0.035592 0.963273 C\n0.568692 0.035592 0.536727 C\n0.561293 0.982879 0.134758 N\n0.438707 0.982879 0.365242 N\n0.438707 0.017121 0.865242 N\n0.561293 0.017121 0.634758 N\n0.349989 0.697379 0.132758 O\n0.650011 0.697379 0.367242 O\n0.650011 0.302621 0.867242 O\n0.349989 0.302621 0.632758 O\n0.132232 0.426437 0.109482 O\n0.867768 0.426437 0.390518 O\n0.867768 0.573563 0.890518 O\n0.132232 0.573563 0.609482 O\n0.278868 0.140172 0.143934 O\n0.721132 0.140172 0.356066 O\n0.721132 0.859828 0.856066 O\n0.278868 0.859828 0.643934 O\n0.491124 0.415797 0.137048 O\n0.508876 0.415797 0.362952 O\n0.508876 0.584203 0.862952 O\n0.491124 0.584203 0.637048 O\n0.172644 0.792811 0.249915 O\n0.827356 0.792811 0.250085 O\n0.827356 0.207189 0.750085 O\n0.172644 0.207189 0.749915 O\n0.906626 0.756993 0.126400 O\n0.093374 0.756993 0.373600 O\n0.093374 0.243007 0.873600 O\n0.906626 0.243007 0.626400 O\n0.000000 0.233836 0.250000 O\n0.000000 0.766164 0.750000 O\n",
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{
"id": "mp-780431",
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"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.156879 0.000000 0.000000\n0.000000 10.022673 0.000000\n0.000000 0.000000 16.993230\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.474409 0.148535 0.694634 Li\n0.525591 0.148535 0.194634 Li\n0.106216 0.420543 0.945388 Li\n0.893784 0.420543 0.445388 Li\n0.525591 0.648535 0.305366 Li\n0.474409 0.648535 0.805366 Li\n0.106216 0.920543 0.554612 Li\n0.893784 0.920543 0.054612 Li\n0.474633 0.182071 0.502533 Fe\n0.525367 0.182071 0.002533 Fe\n0.903761 0.396020 0.251635 Fe\n0.096239 0.396020 0.751635 Fe\n0.474633 0.682071 0.997467 Fe\n0.525367 0.682071 0.497467 Fe\n0.096239 0.896020 0.748365 Fe\n0.903761 0.896020 0.248365 Fe\n0.007831 0.229173 0.094145 P\n0.992169 0.229173 0.594145 P\n0.407307 0.340929 0.343248 P\n0.592693 0.340929 0.843248 P\n0.007831 0.729173 0.405855 P\n0.992169 0.729173 0.905855 P\n0.592693 0.840929 0.656752 P\n0.407307 0.840929 0.156752 P\n0.067529 0.993703 0.378906 H\n0.932471 0.993703 0.878906 H\n0.610398 0.066000 0.376579 H\n0.389602 0.066000 0.876579 H\n0.181091 0.102042 0.315723 H\n0.818909 0.102042 0.815723 H\n0.708541 0.460146 0.059090 H\n0.291459 0.460146 0.559090 H\n0.067529 0.493703 0.121094 H\n0.932471 0.493703 0.621094 H\n0.389602 0.566000 0.623421 H\n0.610398 0.566000 0.123421 H\n0.818909 0.602042 0.684277 H\n0.181091 0.602042 0.184277 H\n0.708541 0.960146 0.440910 H\n0.291459 0.960146 0.940910 H\n0.566641 0.025376 0.427594 O\n0.433359 0.025376 0.927594 O\n0.034669 0.037736 0.327551 O\n0.965331 0.037736 0.827551 O\n0.864272 0.116868 0.047159 O\n0.135728 0.116868 0.547159 O\n0.300841 0.196454 0.101350 O\n0.699159 0.196454 0.601350 O\n0.575622 0.204219 0.801060 O\n0.424378 0.204219 0.301060 O\n0.882114 0.236427 0.177551 O\n0.117886 0.236427 0.677551 O\n0.463858 0.333061 0.926449 O\n0.536142 0.333061 0.426449 O\n0.970321 0.363370 0.049492 O\n0.029679 0.363370 0.549492 O\n0.117785 0.382106 0.351371 O\n0.882215 0.382106 0.851371 O\n0.555187 0.449631 0.294854 O\n0.444813 0.449631 0.794854 O\n0.433359 0.525376 0.572406 O\n0.566641 0.525376 0.072406 O\n0.965331 0.537736 0.672449 O\n0.034669 0.537736 0.172449 O\n0.135728 0.616868 0.952841 O\n0.864272 0.616868 0.452841 O\n0.699159 0.696454 0.898650 O\n0.300841 0.696454 0.398650 O\n0.424378 0.704219 0.198940 O\n0.575622 0.704219 0.698940 O\n0.117886 0.736427 0.822449 O\n0.882114 0.736427 0.322449 O\n0.463858 0.833061 0.573551 O\n0.536142 0.833061 0.073551 O\n0.970321 0.863370 0.450508 O\n0.029679 0.863370 0.950508 O\n0.882215 0.882106 0.648629 O\n0.117785 0.882106 0.148629 O\n0.444813 0.949631 0.705146 O\n0.555187 0.949631 0.205146 O\n",
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{
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"structure_string": "Ca4 Sb8 S20\n1.0\n5.830179 0.000000 0.000000\n0.000000 10.712224 0.000000\n0.000000 5.247854 14.060731\nCa Sb S\n4 8 20\ndirect\n0.011457 0.666480 0.671098 Ca\n0.988543 0.166480 0.671098 Ca\n0.473150 0.703326 0.101195 Ca\n0.526850 0.203326 0.101195 Ca\n0.389858 0.440101 0.617598 Sb\n0.851378 0.062484 0.376978 Sb\n0.148622 0.562484 0.376978 Sb\n0.610142 0.940101 0.617598 Sb\n0.437516 0.538072 0.879853 Sb\n0.976119 0.942043 0.133604 Sb\n0.023881 0.442043 0.133604 Sb\n0.562484 0.038072 0.879853 Sb\n0.510037 0.640076 0.705682 S\n0.000647 0.856874 0.303477 S\n0.999353 0.356874 0.303477 S\n0.489963 0.140076 0.705682 S\n0.561354 0.956555 0.091862 S\n0.037061 0.558057 0.879929 S\n0.962939 0.058057 0.879929 S\n0.438646 0.456555 0.091862 S\n0.498783 0.102804 0.297957 S\n0.043132 0.397656 0.708623 S\n0.956868 0.897656 0.708623 S\n0.501217 0.602804 0.297957 S\n0.269862 0.662955 0.502146 S\n0.749153 0.837024 0.499274 S\n0.250847 0.337024 0.499274 S\n0.730138 0.162955 0.502146 S\n0.023747 0.185506 0.103568 S\n0.572488 0.316041 0.899858 S\n0.427512 0.816041 0.899858 S\n0.976253 0.685506 0.103568 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-S-Sb",
"density": 3.357741833645412,
"density_atomic": 0.03644018258110718,
"volume": 878.1514727259012,
"volume_molar": 16.52609930423962,
"formula_full": "Ca4 Sb8 S20",
"formula_reduced": "CaSb2S5",
"formula_anonymous": "AB2C5",
"energy": -147.7289302,
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"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 1.2085994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.252000Z",
"spacegroup": 7
},
{
"id": "mp-1197664",
"created_at": "2022-09-04T14:40:08.362130Z",
"structure_string": "K6 Li6 P12 O38\n1.0\n6.193567 -7.631266 0.000000\n6.193567 7.631266 0.000000\n-3.209129 0.000000 9.289671\nK Li P O\n6 6 12 38\ndirect\n0.529582 0.941041 0.784374 K\n0.784374 0.529582 0.941041 K\n0.941041 0.784374 0.529582 K\n0.470418 0.058959 0.215626 K\n0.215626 0.470418 0.058959 K\n0.058959 0.215626 0.470418 K\n0.018222 0.483649 0.729215 Li\n0.729215 0.018222 0.483649 Li\n0.483649 0.729215 0.018222 Li\n0.981778 0.516351 0.270785 Li\n0.270785 0.981778 0.516351 Li\n0.516351 0.270785 0.981778 Li\n0.196404 0.074415 0.832351 P\n0.832351 0.196404 0.074415 P\n0.074415 0.832351 0.196404 P\n0.803596 0.925585 0.167649 P\n0.167649 0.803596 0.925585 P\n0.925585 0.167649 0.803596 P\n0.268635 0.642335 0.502762 P\n0.502762 0.268635 0.642335 P\n0.642335 0.502762 0.268635 P\n0.731365 0.357665 0.497238 P\n0.497238 0.731365 0.357665 P\n0.357665 0.497238 0.731365 P\n0.087356 0.164824 0.885224 O\n0.885224 0.087356 0.164824 O\n0.164824 0.885224 0.087356 O\n0.912644 0.835176 0.114776 O\n0.114776 0.912644 0.835176 O\n0.835176 0.114776 0.912644 O\n0.193273 0.070232 0.678517 O\n0.678517 0.193273 0.070232 O\n0.070232 0.678517 0.193273 O\n0.806727 0.929768 0.321483 O\n0.321483 0.806727 0.929768 O\n0.929768 0.321483 0.806727 O\n0.948430 0.334622 0.129077 O\n0.129077 0.948430 0.334622 O\n0.334622 0.129077 0.948430 O\n0.051570 0.665378 0.870923 O\n0.870923 0.051570 0.665378 O\n0.665378 0.870923 0.051570 O\n0.374336 0.613425 0.637258 O\n0.637258 0.374336 0.613425 O\n0.613425 0.637258 0.374336 O\n0.625664 0.386575 0.362742 O\n0.362742 0.625664 0.386575 O\n0.386575 0.362742 0.625664 O\n0.133104 0.522907 0.440826 O\n0.440826 0.133104 0.522907 O\n0.522907 0.440826 0.133104 O\n0.866896 0.477093 0.559174 O\n0.559174 0.866896 0.477093 O\n0.477093 0.559174 0.866896 O\n0.448302 0.738465 0.205320 O\n0.205320 0.448302 0.738465 O\n0.738465 0.205320 0.448302 O\n0.551698 0.261535 0.794680 O\n0.794680 0.551698 0.261535 O\n0.261535 0.794680 0.551698 O\n0.744488 0.744488 0.744488 O\n0.255512 0.255512 0.255512 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"K",
"Li",
"P",
"O"
],
"chemical_system": "K-Li-O-P",
"density": 2.374847655005726,
"density_atomic": 0.07060312573807342,
"volume": 878.1480897886919,
"volume_molar": 8.5295667819881,
"formula_full": "K6 Li6 P12 O38",
"formula_reduced": "K3Li3P6O19",
"formula_anonymous": "A3B3C6D19",
"energy": -428.31941262,
"energy_per_atom": -6.908377622903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.21341262,
"band_gap": 0.0002999999999999,
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"is_magnetic": true,
"total_magnetization": 4.0293888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.614000Z",
"spacegroup": 148
}
]
}