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"results": [
{
"id": "mp-1192685",
"created_at": "2022-09-04T14:40:21.012032Z",
"structure_string": "Zn2 H12 Se8 N4\n1.0\n-5.599044 0.000000 2.495542\n0.009088 0.000000 -6.755813\n0.000000 -12.031407 0.000000\nZn H Se N\n2 12 8 4\ndirect\n0.171469 0.110790 0.255798 Zn\n0.828531 0.889210 0.755798 Zn\n0.727936 0.001853 0.190564 H\n0.272064 0.998147 0.690564 H\n0.827581 0.247727 0.242349 H\n0.172419 0.752273 0.742349 H\n0.731440 0.037104 0.326036 H\n0.268560 0.962896 0.826036 H\n0.986596 0.807128 0.103825 H\n0.013404 0.192872 0.603825 H\n0.178390 0.748338 0.179350 H\n0.821610 0.251662 0.679350 H\n0.275120 0.936781 0.081941 H\n0.724880 0.063219 0.581941 H\n0.433540 0.464668 0.182850 Se\n0.566460 0.535332 0.682850 Se\n0.369951 0.410874 0.987816 Se\n0.630049 0.589126 0.487816 Se\n0.977087 0.362211 0.940031 Se\n0.022913 0.637789 0.440031 Se\n0.269373 0.018796 0.440297 Se\n0.730627 0.981204 0.940297 Se\n0.825059 0.097264 0.254330 N\n0.174941 0.902736 0.754330 N\n0.148968 0.872447 0.142973 N\n0.851032 0.127553 0.642973 N\n",
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{
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"structure_string": "Hf2 H16 S4 O24\n1.0\n5.628973 0.000000 0.000000\n2.814486 5.804376 0.000000\n2.814486 0.000000 13.058087\nHf H S O\n2 16 4 24\ndirect\n0.625000 0.750000 0.750000 Hf\n0.375000 0.250000 0.250000 Hf\n0.462121 0.784701 0.552896 H\n0.299718 0.715299 0.947104 H\n0.753178 0.784701 0.947104 H\n0.984983 0.715299 0.552896 H\n0.537879 0.215299 0.447104 H\n0.700282 0.284701 0.052896 H\n0.246822 0.215299 0.052896 H\n0.015017 0.284701 0.447104 H\n0.253717 0.007983 0.619091 H\n0.380791 0.492017 0.880909 H\n0.738300 0.007983 0.880909 H\n0.127192 0.492017 0.619091 H\n0.746283 0.992017 0.380909 H\n0.619209 0.507983 0.119091 H\n0.261700 0.992017 0.119091 H\n0.872808 0.507983 0.380909 H\n0.681639 0.250000 0.636722 S\n0.068361 0.250000 0.863278 S\n0.318361 0.750000 0.363278 S\n0.931639 0.750000 0.136722 S\n0.421419 0.863884 0.619027 O\n0.404330 0.636116 0.880973 O\n0.714697 0.863884 0.880973 O\n0.959554 0.636116 0.619027 O\n0.578581 0.136116 0.380973 O\n0.595670 0.363884 0.119027 O\n0.285303 0.136116 0.119027 O\n0.040446 0.363884 0.380973 O\n0.948981 0.202425 0.572753 O\n0.224159 0.297575 0.927247 O\n0.848594 0.202425 0.927247 O\n0.478266 0.297575 0.572753 O\n0.051019 0.797575 0.427247 O\n0.775841 0.702425 0.072753 O\n0.151406 0.797575 0.072753 O\n0.521734 0.702425 0.427247 O\n0.581991 0.452954 0.705684 O\n0.240629 0.047046 0.794316 O\n0.965055 0.452954 0.794316 O\n0.712325 0.047046 0.705684 O\n0.418009 0.547046 0.294316 O\n0.759371 0.952954 0.205684 O\n0.034945 0.547046 0.205684 O\n0.287675 0.952954 0.294316 O\n",
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{
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"created_at": "2022-09-04T14:40:19.483863Z",
"structure_string": "Bi4 Te4 O16\n1.0\n7.464321 0.000000 0.000000\n3.675078 6.752688 0.000000\n3.116588 0.736701 7.645552\nBi Te O\n4 4 16\ndirect\n0.278543 0.869480 0.748054 Bi\n0.493721 0.966778 0.095363 Bi\n0.728123 0.347508 0.775027 Bi\n0.773818 0.980279 0.483889 Bi\n0.924364 0.329789 0.094341 Te\n0.214710 0.453882 0.671445 Te\n0.686714 0.628652 0.397847 Te\n0.268060 0.526696 0.181223 Te\n0.814174 0.023505 0.843392 O\n0.704551 0.293745 0.052424 O\n0.973368 0.672815 0.191645 O\n0.553290 0.922504 0.347211 O\n0.119192 0.529080 0.474585 O\n0.624164 0.778569 0.669802 O\n0.390545 0.653448 0.545161 O\n0.360704 0.584213 0.915627 O\n0.640714 0.619977 0.184394 O\n0.838940 0.267628 0.339271 O\n0.270935 0.278467 0.158322 O\n0.065296 0.271147 0.760476 O\n0.491953 0.229779 0.634358 O\n0.946021 0.929199 0.679213 O\n0.201875 0.899959 0.205721 O\n0.136225 0.022703 0.051210 O\n",
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{
"id": "mp-1228286",
"created_at": "2022-09-04T14:40:21.035445Z",
"structure_string": "Ba3 Sr1 Nd2 Cu6 O14\n1.0\n3.902201 0.000000 0.000000\n0.000000 3.919130 0.000000\n0.000000 0.000000 23.592975\nBa Sr Nd Cu O\n3 1 2 6 14\ndirect\n0.500000 0.500000 0.410959 Ba\n0.500000 0.500000 0.910233 Ba\n0.500000 0.500000 0.089568 Ba\n0.500000 0.500000 0.590442 Sr\n0.500000 0.500000 0.250103 Nd\n0.500000 0.500000 0.749112 Nd\n0.000000 0.000000 0.326501 Cu\n0.000000 0.000000 0.826194 Cu\n0.000000 0.000000 0.173597 Cu\n0.000000 0.000000 0.672099 Cu\n0.000000 0.000000 0.000040 Cu\n0.000000 0.000000 0.501100 Cu\n0.500000 0.000000 0.314478 O\n0.500000 0.000000 0.812947 O\n0.000000 0.500000 0.313650 O\n0.000000 0.500000 0.814119 O\n0.500000 0.000000 0.186582 O\n0.500000 0.000000 0.683596 O\n0.000000 0.500000 0.185319 O\n0.000000 0.500000 0.684204 O\n0.000000 0.000000 0.420984 O\n0.000000 0.000000 0.920346 O\n0.000000 0.000000 0.079660 O\n0.000000 0.000000 0.580991 O\n0.500000 0.000000 0.999934 O\n0.000000 0.500000 0.503239 O\n",
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"formula_full": "Ba3 Sr1 Nd2 Cu6 O14",
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{
"id": "mp-974658",
"created_at": "2022-09-04T14:40:21.718528Z",
"structure_string": "Rb6 Ac2\n1.0\n4.653833 -8.060675 0.000000\n4.653833 8.060675 0.000000\n0.000000 0.000000 7.719440\nRb Ac\n6 2\ndirect\n0.170487 0.340974 0.250000 Rb\n0.659026 0.829513 0.250000 Rb\n0.170487 0.829513 0.250000 Rb\n0.829513 0.659026 0.750000 Rb\n0.340974 0.170487 0.750000 Rb\n0.829513 0.170487 0.750000 Rb\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n",
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{
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"structure_string": "Cd1 In1 Rh2\n1.0\n0.000000 3.236283 3.236283\n3.236283 0.000000 3.236283\n3.236283 3.236283 0.000000\nCd In Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"density": 10.60736810022409,
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{
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"structure_string": "Cs1 Tm1 Cl3\n1.0\n5.312188 0.000000 0.000000\n0.000000 5.312188 0.000000\n0.000000 0.000000 5.312188\nCs Tm Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n",
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{
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"structure_string": "V1 Ga1 Ru2\n1.0\n0.000000 3.013525 3.013525\n3.013525 0.000000 3.013525\n3.013525 3.013525 0.000000\nV Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"created_at": "2022-09-04T14:40:19.233533Z",
"structure_string": "Ba8 Si8 C8\n1.0\n6.177444 0.000000 0.000000\n0.000000 8.309968 0.000000\n0.000000 0.000000 11.087848\nBa Si C\n8 8 8\ndirect\n0.250000 0.020219 0.299604 Ba\n0.250000 0.520219 0.200396 Ba\n0.750000 0.979781 0.700396 Ba\n0.750000 0.479781 0.799604 Ba\n0.250000 0.840300 0.889593 Ba\n0.250000 0.340300 0.610407 Ba\n0.750000 0.159700 0.110407 Ba\n0.750000 0.659700 0.389593 Ba\n0.250000 0.421266 0.901792 Si\n0.250000 0.921266 0.598208 Si\n0.750000 0.578734 0.098208 Si\n0.750000 0.078734 0.401792 Si\n0.250000 0.187971 0.014320 Si\n0.250000 0.687971 0.485680 Si\n0.750000 0.812029 0.985680 Si\n0.750000 0.312029 0.514320 Si\n0.128361 0.208439 0.847948 C\n0.371639 0.708439 0.652052 C\n0.628361 0.791561 0.152052 C\n0.871639 0.291561 0.347948 C\n0.871639 0.791561 0.152052 C\n0.628361 0.291561 0.347948 C\n0.371639 0.208439 0.847948 C\n0.128361 0.708439 0.652052 C\n",
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{
"id": "mp-1203262",
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"structure_string": "Si1 H12 C4 N10 F6\n1.0\n6.189200 0.000000 0.000000\n-2.485662 7.214662 0.000000\n-2.204574 -2.281313 6.980120\nSi H C N F\n1 12 4 10 6\ndirect\n0.000000 0.500000 0.000000 Si\n0.514955 0.443164 0.666193 H\n0.485045 0.556836 0.333807 H\n0.310047 0.509398 0.744084 H\n0.689953 0.490602 0.255916 H\n0.424715 0.883985 0.129255 H\n0.575285 0.116015 0.870745 H\n0.419075 0.074488 0.293835 H\n0.580925 0.925512 0.706165 H\n0.855724 0.327409 0.557070 H\n0.144276 0.672591 0.442930 H\n0.879077 0.906173 0.147184 H\n0.120923 0.093827 0.852816 H\n0.152978 0.284168 0.493886 C\n0.847022 0.715832 0.506114 C\n0.764394 0.093018 0.307988 C\n0.235606 0.906982 0.692012 C\n0.165459 0.147657 0.367404 N\n0.834541 0.852343 0.632596 N\n0.342404 0.441822 0.631909 N\n0.657596 0.558178 0.368091 N\n0.518889 0.018219 0.231415 N\n0.481111 0.981781 0.768585 N\n0.910547 0.255196 0.462084 N\n0.089453 0.744804 0.537916 N\n0.919039 0.031496 0.250483 N\n0.080961 0.968504 0.749517 N\n0.829728 0.443470 0.758601 F\n0.170272 0.556530 0.241399 F\n0.944350 0.705154 0.048304 F\n0.055650 0.294846 0.951696 F\n0.262281 0.630755 0.967489 F\n0.737719 0.369245 0.032511 F\n",
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},
{
"id": "mp-766391",
"created_at": "2022-09-04T14:40:21.069391Z",
"structure_string": "Ti2 Sn8 O20\n1.0\n4.797422 0.000000 0.000000\n0.006708 5.760878 0.000000\n0.010356 2.664658 13.289562\nTi Sn O\n2 8 20\ndirect\n0.999523 0.101270 0.198460 Ti\n0.000477 0.898730 0.801540 Ti\n0.499760 0.600806 0.199461 Sn\n0.500240 0.399194 0.800539 Sn\n0.500000 0.000000 0.000000 Sn\n0.501694 0.199242 0.397328 Sn\n0.498306 0.800758 0.602672 Sn\n0.000363 0.296547 0.601607 Sn\n0.000000 0.500000 0.000000 Sn\n0.999637 0.703453 0.398393 Sn\n0.810490 0.176646 0.066394 O\n0.810056 0.975096 0.668277 O\n0.810085 0.596070 0.857812 O\n0.809734 0.798651 0.256179 O\n0.807007 0.382955 0.460608 O\n0.705461 0.083025 0.861649 O\n0.706074 0.283744 0.258762 O\n0.689912 0.478703 0.661088 O\n0.693837 0.883276 0.461560 O\n0.689650 0.678726 0.059321 O\n0.294539 0.916975 0.138351 O\n0.306163 0.116724 0.538440 O\n0.310350 0.321274 0.940679 O\n0.293926 0.716256 0.741238 O\n0.310088 0.521297 0.338912 O\n0.189510 0.823354 0.933606 O\n0.190266 0.201349 0.743821 O\n0.189944 0.024904 0.331723 O\n0.189915 0.403930 0.142188 O\n0.192993 0.617045 0.539392 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 6.173086520716167,
"density_atomic": 0.08167967228169806,
"volume": 367.28844719816647,
"volume_molar": 7.3728757618306195,
"formula_full": "Ti2 Sn8 O20",
"formula_reduced": "Ti(Sn2O5)2",
"formula_anonymous": "AB4C10",
"energy": -217.64004202,
"energy_per_atom": -7.254668067333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.90004202,
"band_gap": 1.6151,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.663000Z",
"spacegroup": 2
},
{
"id": "mp-3821",
"created_at": "2022-09-04T14:40:22.960768Z",
"structure_string": "K2 Pt1 F6\n1.0\n2.953777 -5.116092 0.000000\n2.953777 5.116092 0.000000\n0.000000 0.000000 4.753503\nK Pt F\n2 1 6\ndirect\n0.666667 0.333333 0.285302 K\n0.333333 0.666667 0.714698 K\n0.000000 0.000000 0.000000 Pt\n0.837029 0.162971 0.776352 F\n0.837029 0.674058 0.776352 F\n0.325942 0.162971 0.776352 F\n0.162971 0.837029 0.223648 F\n0.162971 0.325942 0.223648 F\n0.674058 0.837029 0.223648 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Pt",
"F"
],
"chemical_system": "F-K-Pt",
"density": 4.476146353326344,
"density_atomic": 0.06264446309559178,
"volume": 143.66792459002366,
"volume_molar": 9.613205161979865,
"formula_full": "K2 Pt1 F6",
"formula_reduced": "K2PtF6",
"formula_anonymous": "AB2C6",
"energy": -41.68151397,
"energy_per_atom": -4.63127933,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.90951397,
"band_gap": 2.5717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.306000Z",
"spacegroup": 164
}
]
}