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{
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{
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{
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{
"id": "mp-1111277",
"created_at": "2022-09-04T14:48:08.138987Z",
"structure_string": "Na2 Ga1 Cu1 F6\n1.0\n0.000000 4.089736 4.089736\n4.089736 0.000000 4.089736\n4.089736 4.089736 0.000000\nNa Ga Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.235465 0.235465 0.764535 F\n0.235465 0.764535 0.764535 F\n0.764535 0.764535 0.235465 F\n0.235465 0.764535 0.235465 F\n0.764535 0.235465 0.764535 F\n0.764535 0.235465 0.235465 F\n",
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{
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{
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"structure_string": "Cs2 Ag1 Mo1 F6\n1.0\n6.490178 0.000000 0.000000\n3.245089 5.620659 0.000000\n3.245089 1.873553 5.299208\nCs Ag Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.227605 0.772395 0.227605 F\n0.772395 0.772395 0.227605 F\n0.772395 0.227605 0.772395 F\n0.772395 0.227605 0.227605 F\n0.227605 0.772395 0.772395 F\n0.227605 0.227605 0.772395 F\n",
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{
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"structure_string": "H26 Pt2 C6 N6 Cl4 O2\n1.0\n6.423020 0.000000 0.000000\n-1.090139 7.163962 0.000000\n-1.383447 -3.534340 11.462856\nH Pt C N Cl O\n26 2 6 6 4 2\ndirect\n0.438753 0.064857 0.287885 H\n0.561247 0.935143 0.712115 H\n0.605612 0.283226 0.326968 H\n0.394388 0.716774 0.673032 H\n0.682928 0.093007 0.361131 H\n0.317072 0.906993 0.638869 H\n0.838336 0.206862 0.563705 H\n0.161664 0.793138 0.436295 H\n0.818705 0.439800 0.610308 H\n0.181295 0.560200 0.389692 H\n0.729493 0.284127 0.682225 H\n0.270507 0.715873 0.317775 H\n0.336008 0.246866 0.941291 H\n0.663992 0.753134 0.058709 H\n0.330435 0.427871 0.075245 H\n0.669565 0.572129 0.924755 H\n0.310009 0.178300 0.071540 H\n0.689991 0.821700 0.928460 H\n0.745563 0.233608 0.056325 H\n0.254437 0.766392 0.943675 H\n0.970228 0.211434 0.152661 H\n0.029772 0.788566 0.847339 H\n0.944824 0.442288 0.134895 H\n0.055176 0.557712 0.865105 H\n0.050308 0.164677 0.817674 H\n0.949692 0.835323 0.182326 H\n0.441915 0.254601 0.506697 Pt\n0.558085 0.745399 0.493303 Pt\n0.265694 0.276680 0.021551 C\n0.734306 0.723320 0.978449 C\n0.916561 0.285118 0.089333 C\n0.083439 0.714882 0.910667 C\n0.936734 0.187429 0.880301 C\n0.063266 0.812571 0.119699 C\n0.555617 0.161083 0.352104 N\n0.444383 0.838917 0.647896 N\n0.742589 0.299627 0.601070 N\n0.257411 0.700373 0.398930 N\n0.034404 0.246266 0.992327 N\n0.965596 0.753734 0.007673 N\n0.323214 0.369373 0.683257 Cl\n0.676786 0.630627 0.316743 Cl\n0.105060 0.210555 0.397697 Cl\n0.894940 0.789445 0.602303 Cl\n0.739825 0.161159 0.847092 O\n0.260175 0.838841 0.152908 O\n",
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{
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"structure_string": "Mn1 Cd1 Ga4 Se8\n1.0\n5.830245 0.000000 0.000000\n0.000000 5.830245 0.000000\n0.000000 0.000000 10.980736\nMn Cd Ga Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.251062 Ga\n0.500000 0.000000 0.748938 Ga\n0.245496 0.761194 0.368864 Se\n0.738483 0.272049 0.862340 Se\n0.754504 0.238806 0.368864 Se\n0.261517 0.727951 0.862340 Se\n0.727951 0.738483 0.137660 Se\n0.238806 0.245496 0.631136 Se\n0.272049 0.261517 0.137660 Se\n0.761194 0.754504 0.631136 Se\n",
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{
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"structure_string": "Li4 Ti2 V3 Cr3 O16\n1.0\n2.952324 5.110068 0.000000\n-2.952324 5.110068 0.000000\n0.000000 0.046471 9.548717\nLi Ti V Cr O\n4 2 3 3 16\ndirect\n0.670715 0.670715 0.106122 Li\n0.998323 0.998323 0.006129 Li\n0.997421 0.997421 0.504902 Li\n0.335813 0.335813 0.609097 Li\n0.665896 0.665896 0.503563 Ti\n0.330959 0.330959 0.002263 Ti\n0.180306 0.646859 0.282779 V\n0.825479 0.825479 0.779804 V\n0.646859 0.180306 0.282779 V\n0.340466 0.828509 0.785849 Cr\n0.828509 0.340466 0.785849 Cr\n0.168017 0.168017 0.286982 Cr\n0.335341 0.828534 0.405001 O\n0.521741 0.521741 0.659779 O\n0.675726 0.675726 0.894552 O\n0.992911 0.992911 0.693616 O\n0.994742 0.994742 0.195006 O\n0.828534 0.335341 0.405001 O\n0.523594 0.961190 0.657642 O\n0.961190 0.523594 0.657642 O\n0.166819 0.166819 0.905051 O\n0.829045 0.829045 0.404641 O\n0.043310 0.480240 0.158906 O\n0.480240 0.043310 0.158906 O\n0.334337 0.334337 0.399222 O\n0.166597 0.662077 0.904035 O\n0.484187 0.484187 0.152817 O\n0.662077 0.166597 0.904035 O\n",
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"id": "mp-558553",
"created_at": "2022-09-04T14:48:08.136759Z",
"structure_string": "Sr4 Ti5 Si4 O22\n1.0\n2.841409 7.068252 0.000000\n-2.841409 7.068252 0.000000\n0.000000 4.970939 10.930398\nSr Ti Si O\n4 5 4 22\ndirect\n0.953765 0.953765 0.739638 Sr\n0.765080 0.765080 0.267265 Sr\n0.046235 0.046235 0.260362 Sr\n0.234920 0.234920 0.732735 Sr\n0.242356 0.757644 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.725480 0.725480 0.000756 Ti\n0.757644 0.242356 0.000000 Ti\n0.274520 0.274520 0.999244 Ti\n0.594304 0.594304 0.729385 Si\n0.157511 0.157511 0.453472 Si\n0.842489 0.842489 0.546528 Si\n0.405696 0.405696 0.270615 Si\n0.671701 0.202184 0.182199 O\n0.866389 0.345257 0.418227 O\n0.654743 0.133611 0.581773 O\n0.458238 0.957871 0.117933 O\n0.908002 0.908002 0.000020 O\n0.404843 0.404843 0.000976 O\n0.146666 0.146666 0.590562 O\n0.853334 0.853334 0.409438 O\n0.797816 0.328299 0.817801 O\n0.469255 0.469255 0.357198 O\n0.328299 0.797816 0.817801 O\n0.278665 0.278665 0.344782 O\n0.541762 0.042129 0.882067 O\n0.595157 0.595157 0.999024 O\n0.042129 0.541762 0.882067 O\n0.530745 0.530745 0.642802 O\n0.091998 0.091998 0.999980 O\n0.957871 0.458238 0.117933 O\n0.133611 0.654743 0.581773 O\n0.721335 0.721335 0.655218 O\n0.345257 0.866389 0.418227 O\n0.202184 0.671701 0.182199 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.986917125483158,
"density_atomic": 0.07971798200344203,
"volume": 439.0477420576048,
"volume_molar": 7.554306580088767,
"formula_full": "Sr4 Ti5 Si4 O22",
"formula_reduced": "Sr4Ti5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -298.1978276,
"energy_per_atom": -8.51993793142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.0838276,
"band_gap": 1.9364000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.998000Z",
"spacegroup": 12
},
{
"id": "mp-21863",
"created_at": "2022-09-04T14:48:08.136931Z",
"structure_string": "Pd3 Pb2 S2\n1.0\n5.007711 -3.044031 0.000000\n5.007711 3.044031 0.000000\n3.157340 0.000000 4.937054\nPd Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.721075 0.721075 0.721075 S\n0.278925 0.278925 0.278925 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"S"
],
"chemical_system": "Pb-Pd-S",
"density": 8.801394435553068,
"density_atomic": 0.04650630533780653,
"volume": 150.51722447427932,
"volume_molar": 12.949084465551815,
"formula_full": "Pd3 Pb2 S2",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
"energy": -35.14661121,
"energy_per_atom": -5.020944458571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.14061121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.019000Z",
"spacegroup": 166
}
]
}