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{
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"structure_string": "Sn4 H64 C16 N12 O48\n1.0\n8.100369 0.000000 0.000000\n0.000000 11.574910 0.000000\n0.000000 0.000000 16.085713\nSn H C N O\n4 64 16 12 48\ndirect\n0.542580 0.038255 0.240773 Sn\n0.042580 0.461745 0.759227 Sn\n0.457420 0.538255 0.259227 Sn\n0.957420 0.961745 0.740773 Sn\n0.488307 0.077601 0.010709 H\n0.988307 0.422399 0.989291 H\n0.511693 0.577601 0.489291 H\n0.011693 0.922399 0.510709 H\n0.405884 0.107590 0.924802 H\n0.905884 0.392410 0.075198 H\n0.594116 0.607590 0.575198 H\n0.094116 0.892410 0.424802 H\n0.157959 0.960399 0.165796 H\n0.657959 0.539601 0.834204 H\n0.842041 0.460399 0.334204 H\n0.342041 0.039601 0.665796 H\n0.963281 0.964898 0.168000 H\n0.463281 0.535102 0.832000 H\n0.036719 0.464898 0.332000 H\n0.536719 0.035102 0.668000 H\n0.961559 0.096062 0.420960 H\n0.461559 0.403938 0.579040 H\n0.038441 0.596062 0.079040 H\n0.538441 0.903938 0.920960 H\n0.024785 0.233810 0.405001 H\n0.524785 0.266190 0.594999 H\n0.975215 0.733810 0.094999 H\n0.475215 0.766190 0.905001 H\n0.833746 0.207482 0.444609 H\n0.333746 0.292517 0.555391 H\n0.166254 0.707483 0.055391 H\n0.666254 0.792517 0.944609 H\n0.869053 0.176720 0.344943 H\n0.369053 0.323280 0.655057 H\n0.130947 0.676720 0.155057 H\n0.630947 0.823280 0.844943 H\n0.101248 0.285667 0.158811 H\n0.601248 0.214333 0.841189 H\n0.898752 0.785667 0.341189 H\n0.398752 0.714333 0.658811 H\n0.269661 0.204924 0.171808 H\n0.769661 0.295076 0.828192 H\n0.730339 0.704924 0.328192 H\n0.230339 0.795076 0.671808 H\n0.292495 0.346101 0.140379 H\n0.792495 0.153899 0.859621 H\n0.707505 0.846101 0.359621 H\n0.207505 0.653899 0.640379 H\n0.206704 0.248152 0.073023 H\n0.706704 0.251848 0.926977 H\n0.793296 0.748152 0.426977 H\n0.293296 0.751848 0.573023 H\n0.257647 0.022612 0.467869 H\n0.757647 0.477388 0.532131 H\n0.742353 0.522612 0.032131 H\n0.242353 0.977388 0.967869 H\n0.424838 0.051772 0.525127 H\n0.924838 0.448228 0.474873 H\n0.575162 0.551772 0.974873 H\n0.075162 0.948228 0.025127 H\n0.450785 0.021866 0.419734 H\n0.950785 0.478134 0.580266 H\n0.549215 0.521866 0.080266 H\n0.049215 0.978134 0.919734 H\n0.358281 0.147619 0.451734 H\n0.858281 0.352381 0.548266 H\n0.641719 0.647619 0.048266 H\n0.141719 0.852381 0.951734 H\n0.775776 0.228653 0.188226 C\n0.275776 0.271347 0.811774 C\n0.224224 0.728653 0.311774 C\n0.724224 0.771347 0.688226 C\n0.676226 0.205826 0.107463 C\n0.176226 0.294174 0.892537 C\n0.323774 0.705826 0.392537 C\n0.823774 0.794174 0.607463 C\n0.482559 0.847004 0.122175 C\n0.982559 0.652996 0.877825 C\n0.517441 0.347004 0.377825 C\n0.017441 0.152996 0.622175 C\n0.673808 0.855370 0.128627 C\n0.173808 0.644630 0.871373 C\n0.326192 0.355370 0.371373 C\n0.826192 0.144630 0.628627 C\n0.923014 0.178706 0.403701 N\n0.423014 0.321294 0.596299 N\n0.076986 0.678706 0.096299 N\n0.576986 0.821294 0.903701 N\n0.218062 0.271133 0.135033 N\n0.718062 0.228867 0.864967 N\n0.781938 0.771133 0.364967 N\n0.281938 0.728867 0.635033 N\n0.373460 0.061250 0.466205 N\n0.873460 0.438750 0.533795 N\n0.626540 0.561250 0.033795 N\n0.126540 0.938750 0.966205 N\n0.571026 0.963693 0.350218 O\n0.071026 0.536307 0.649782 O\n0.428974 0.463693 0.149782 O\n0.928974 0.036307 0.850218 O\n0.738099 0.165222 0.252331 O\n0.238099 0.334778 0.747669 O\n0.261901 0.665222 0.247669 O\n0.761901 0.834778 0.752331 O\n0.566028 0.124825 0.112663 O\n0.066028 0.375175 0.887337 O\n0.433972 0.624825 0.387337 O\n0.933972 0.875175 0.612663 O\n0.885544 0.303291 0.188152 O\n0.385544 0.196709 0.811848 O\n0.114456 0.803291 0.311848 O\n0.614456 0.696709 0.688152 O\n0.710038 0.263970 0.044924 O\n0.210038 0.236030 0.955076 O\n0.289962 0.763970 0.455076 O\n0.789962 0.736030 0.544924 O\n0.348170 0.141990 0.260386 O\n0.848170 0.358010 0.739614 O\n0.651830 0.641990 0.239614 O\n0.151830 0.858010 0.760386 O\n0.399931 0.914771 0.172043 O\n0.899931 0.585229 0.827957 O\n0.600069 0.414771 0.327957 O\n0.100069 0.085229 0.672043 O\n0.731078 0.928358 0.182505 O\n0.231078 0.571642 0.817495 O\n0.268922 0.428358 0.317495 O\n0.768922 0.071642 0.682505 O\n0.420925 0.779929 0.071608 O\n0.920925 0.720071 0.928392 O\n0.579075 0.279929 0.428392 O\n0.079075 0.220071 0.571608 O\n0.759124 0.794140 0.081873 O\n0.259124 0.705860 0.918127 O\n0.240876 0.294140 0.418127 O\n0.740876 0.205860 0.581873 O\n0.451398 0.042916 0.957542 O\n0.951398 0.457084 0.042458 O\n0.548602 0.542916 0.542458 O\n0.048602 0.957084 0.457542 O\n0.060651 0.990013 0.136506 O\n0.560651 0.509987 0.863494 O\n0.939349 0.490013 0.363494 O\n0.439349 0.009987 0.636506 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 1.8359915553278563,
"density_atomic": 0.09547721676092456,
"volume": 1508.213214473739,
"volume_molar": 6.307411301147865,
"formula_full": "Sn4 H64 C16 N12 O48",
"formula_reduced": "SnH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -876.01330151,
"energy_per_atom": -6.083425704930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -838.70530151,
"band_gap": 0.2623999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9390624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.737000Z",
"spacegroup": 19
},
{
"id": "mp-985637",
"created_at": "2022-09-04T14:41:37.222377Z",
"structure_string": "Li8 Si16 O28\n1.0\n-5.092556 5.092556 6.382436\n5.092556 -5.092556 6.382436\n5.092556 5.092556 -6.382436\nLi Si O\n8 16 28\ndirect\n0.517459 0.329379 0.492489 Li\n0.774970 0.767459 0.688079 Li\n0.079379 0.086890 0.311921 Li\n0.836890 0.024970 0.507511 Li\n0.336890 0.829379 0.811921 Li\n0.017459 0.524970 0.188079 Li\n0.274970 0.586890 0.007511 Li\n0.579379 0.267459 0.992489 Li\n0.384482 0.397394 0.779375 Si\n0.355107 0.634482 0.487089 Si\n0.147394 0.868018 0.512911 Si\n0.618018 0.605107 0.220625 Si\n0.118018 0.897394 0.012911 Si\n0.884482 0.105107 0.987089 Si\n0.855107 0.368018 0.720625 Si\n0.647394 0.134482 0.279375 Si\n0.036222 0.355302 0.556629 Si\n0.229594 0.286222 0.180920 Si\n0.105302 0.048673 0.819080 Si\n0.798673 0.479594 0.443371 Si\n0.298673 0.855302 0.319080 Si\n0.536222 0.979594 0.680920 Si\n0.729594 0.548673 0.943371 Si\n0.605302 0.786222 0.056629 Si\n0.204704 0.331896 0.564594 O\n0.390110 0.454704 0.372808 O\n0.081896 0.017303 0.627192 O\n0.767303 0.640110 0.435406 O\n0.267303 0.831896 0.127192 O\n0.704704 0.140110 0.872808 O\n0.890110 0.517303 0.935406 O\n0.581896 0.954704 0.064594 O\n0.547280 0.419072 0.738521 O\n0.558759 0.797280 0.628207 O\n0.169072 0.930551 0.371793 O\n0.680551 0.808759 0.261479 O\n0.180551 0.919072 0.871793 O\n0.047280 0.308759 0.128207 O\n0.058759 0.430551 0.761479 O\n0.669072 0.297280 0.238521 O\n0.420204 0.623301 0.897416 O\n0.272788 0.670204 0.296903 O\n0.373301 0.975885 0.703097 O\n0.725885 0.522788 0.102584 O\n0.225885 0.123301 0.203097 O\n0.920204 0.022788 0.796903 O\n0.772788 0.475885 0.602584 O\n0.873301 0.170204 0.397416 O\n0.990265 0.490265 0.500000 O\n0.240265 0.240265 0.000000 O\n0.490265 0.990265 0.500000 O\n0.740265 0.740265 0.000000 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.389840175548174,
"density_atomic": 0.07853898003791496,
"volume": 662.0916132969492,
"volume_molar": 7.667709406326376,
"formula_full": "Li8 Si16 O28",
"formula_reduced": "Li2Si4O7",
"formula_anonymous": "A2B4C7",
"energy": -373.10173844,
"energy_per_atom": -7.175033431538462,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -353.86573844,
"band_gap": 2.708600000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.184000Z",
"spacegroup": 110
},
{
"id": "mp-985626",
"created_at": "2022-09-04T14:43:17.162366Z",
"structure_string": "Na3 Mn2 Sb1 O6\n1.0\n-2.784527 -4.809629 0.004464\n-1.873316 0.000012 5.475230\n-2.784594 4.809668 0.004463\nNa Mn Sb O\n3 2 1 6\ndirect\n0.500009 0.500000 0.500000 Na\n0.828646 0.500004 0.171352 Na\n0.171356 0.499998 0.828651 Na\n0.333750 0.999979 0.666240 Mn\n0.666238 0.000014 0.333778 Mn\n0.000006 0.000006 0.000005 Sb\n0.235786 0.205527 0.235765 O\n0.764227 0.794471 0.764202 O\n0.375412 0.790795 0.069192 O\n0.069160 0.790786 0.375390 O\n0.930806 0.209212 0.624586 O\n0.624603 0.209208 0.930838 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-Na-O-Sb",
"density": 4.493033589509303,
"density_atomic": 0.08186855694194138,
"volume": 146.57642015737525,
"volume_molar": 7.355865285705126,
"formula_full": "Na3 Mn2 Sb1 O6",
"formula_reduced": "Na3Mn2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -80.5443159,
"energy_per_atom": -6.712026325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -73.0863159,
"band_gap": 0.8500000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.382000Z",
"spacegroup": 12
}
]
}