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{
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"results": [
{
"id": "mp-767706",
"created_at": "2022-09-04T14:40:02.761874Z",
"structure_string": "Li2 V4 F14\n1.0\n-5.433645 0.000000 0.000000\n-0.471262 -6.910061 0.000000\n1.937501 2.701538 7.850453\nLi V F\n2 4 14\ndirect\n0.129891 0.022305 0.743384 Li\n0.870109 0.977695 0.256616 Li\n0.706567 0.718257 0.820743 V\n0.182440 0.485108 0.674692 V\n0.817560 0.514892 0.325308 V\n0.293433 0.281743 0.179257 V\n0.333645 0.180126 0.955991 F\n0.065144 0.613148 0.882205 F\n0.544627 0.447433 0.763453 F\n0.083839 0.212610 0.620564 F\n0.331342 0.763307 0.712082 F\n0.832518 0.947226 0.792489 F\n0.807639 0.561561 0.574080 F\n0.192361 0.438439 0.425920 F\n0.167482 0.052774 0.207511 F\n0.668658 0.236693 0.287918 F\n0.916161 0.787390 0.379436 F\n0.455373 0.552567 0.236547 F\n0.934856 0.386852 0.117795 F\n0.666355 0.819874 0.044009 F\n",
"nsites": 20,
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"elements": [
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"density": 2.7245235062325395,
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"volume": 294.7595331671445,
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"formula_full": "Li2 V4 F14",
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"updated_at": "2021-11-28T01:34:44.531000Z",
"spacegroup": 2
},
{
"id": "mp-1220257",
"created_at": "2022-09-04T14:47:07.345158Z",
"structure_string": "Sb4 C12 Br18 N6\n1.0\n8.683744 0.000000 0.000000\n0.000000 10.848694 0.000000\n0.000000 1.197232 13.932419\nSb C Br N\n4 12 18 6\ndirect\n0.056529 0.873312 0.080773 Sb\n0.556529 0.126688 0.919227 Sb\n0.922664 0.159884 0.410668 Sb\n0.422664 0.840116 0.589332 Sb\n0.521654 0.727287 0.945232 C\n0.021654 0.272713 0.054768 C\n0.481492 0.279807 0.548652 C\n0.981492 0.720193 0.451348 C\n0.477387 0.837679 0.253673 C\n0.977387 0.162321 0.746327 C\n0.414006 0.060693 0.274048 C\n0.914006 0.939307 0.725952 C\n0.697825 0.603353 0.847475 C\n0.197825 0.396647 0.152525 C\n0.301470 0.375963 0.661865 C\n0.801470 0.624037 0.338135 C\n0.336756 0.751408 0.173511 Br\n0.836756 0.248592 0.826489 Br\n0.725182 0.286951 0.312331 Br\n0.225182 0.713049 0.687669 Br\n0.264806 0.038097 0.994325 Br\n0.764806 0.961903 0.005675 Br\n0.744204 0.992601 0.492834 Br\n0.244204 0.007399 0.507166 Br\n0.841361 0.651740 0.202719 Br\n0.341361 0.348260 0.797281 Br\n0.196775 0.360404 0.288393 Br\n0.696775 0.639596 0.711607 Br\n0.010354 0.989749 0.246350 Br\n0.510354 0.010251 0.753650 Br\n0.073940 0.690220 0.968442 Br\n0.573940 0.309780 0.031558 Br\n0.933827 0.300490 0.555390 Br\n0.433827 0.699510 0.444610 Br\n0.431674 0.952854 0.260540 N\n0.931674 0.047146 0.739460 N\n0.599261 0.675184 0.889258 N\n0.099261 0.324816 0.110742 N\n0.404833 0.319528 0.611580 N\n0.904833 0.680472 0.388420 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sb",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-N-Sb",
"density": 2.724451385907797,
"density_atomic": 0.03047537042197409,
"volume": 1312.5353177383606,
"volume_molar": 19.76068108972933,
"formula_full": "Sb4 C12 Br18 N6",
"formula_reduced": "Sb2C6(Br3N)3",
"formula_anonymous": "A2B3C6D9",
"energy": -194.22909471,
"energy_per_atom": -4.85572736775,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.054000Z",
"spacegroup": 4
},
{
"id": "mp-757179",
"created_at": "2022-09-04T14:43:37.557284Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.406049 4.956599 0.000109\n0.000703 0.000085 6.531188\n8.579172 0.015206 0.000924\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.771792 0.256687 0.115454 Li\n0.228198 0.756747 0.884608 Li\n0.236390 0.477682 0.301716 Li\n0.763669 0.977336 0.698155 Li\n0.773582 0.743377 0.359389 Li\n0.226509 0.243309 0.640561 Li\n0.755818 0.482987 0.746472 Cr\n0.244519 0.983230 0.253585 Cr\n0.727590 0.257518 0.412554 P\n0.272410 0.757443 0.587441 P\n0.713707 0.755236 0.041861 C\n0.286193 0.255258 0.958178 C\n0.966096 0.764253 0.058785 O\n0.033783 0.264173 0.941285 O\n0.372925 0.223323 0.098433 O\n0.627098 0.722958 0.901637 O\n0.535330 0.773153 0.160349 O\n0.464468 0.272974 0.839614 O\n0.841571 0.066851 0.318373 O\n0.158323 0.566733 0.681564 O\n0.835001 0.443044 0.314138 O\n0.165035 0.942929 0.685865 O\n0.176893 0.753043 0.418560 O\n0.823105 0.252859 0.581455 O\n0.414609 0.253525 0.424105 O\n0.585384 0.753368 0.575862 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.724415362561516,
"density_atomic": 0.09363001047403394,
"volume": 277.6887439012995,
"volume_molar": 6.431848858620066,
"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -191.21648654,
"energy_per_atom": -7.354480251538462,
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"updated_at": "2021-11-28T01:36:30.612000Z",
"spacegroup": 4
},
{
"id": "mp-768787",
"created_at": "2022-09-04T14:47:15.014568Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.446651 0.000000 0.000000\n0.000000 9.553073 0.000000\n0.000000 4.733181 8.997154\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.089681 0.078199 Li\n0.018772 0.261279 0.736233 Li\n0.481228 0.261279 0.736233 Li\n0.480345 0.255248 0.254135 Li\n0.019655 0.255248 0.254135 Li\n0.980345 0.744752 0.745865 Li\n0.519655 0.744752 0.745865 Li\n0.981228 0.738721 0.263767 Li\n0.518772 0.738721 0.263767 Li\n0.750000 0.910319 0.921801 Li\n0.750000 0.335843 0.938190 Mn\n0.750000 0.340448 0.438287 Mn\n0.250000 0.659552 0.561713 Mn\n0.250000 0.664157 0.061810 Mn\n0.250000 0.414987 0.934433 P\n0.250000 0.419722 0.426300 P\n0.750000 0.580278 0.573700 P\n0.750000 0.585013 0.065567 P\n0.750000 0.045881 0.630710 C\n0.750000 0.033642 0.126430 C\n0.250000 0.966358 0.873570 C\n0.250000 0.954119 0.369290 C\n0.750000 0.072267 0.985472 O\n0.750000 0.097770 0.488571 O\n0.250000 0.109745 0.772654 O\n0.750000 0.150132 0.680267 O\n0.250000 0.103456 0.274732 O\n0.750000 0.152386 0.159108 O\n0.063943 0.312207 0.931188 O\n0.436057 0.312207 0.931188 O\n0.059033 0.325398 0.420947 O\n0.440967 0.325398 0.420947 O\n0.750000 0.410504 0.706809 O\n0.250000 0.436505 0.572885 O\n0.750000 0.416549 0.197846 O\n0.250000 0.427721 0.081820 O\n0.750000 0.572279 0.918180 O\n0.250000 0.583451 0.802154 O\n0.750000 0.563495 0.427115 O\n0.250000 0.589496 0.293191 O\n0.940967 0.674602 0.579053 O\n0.559033 0.674602 0.579053 O\n0.563943 0.687793 0.068812 O\n0.936057 0.687793 0.068812 O\n0.250000 0.847614 0.840892 O\n0.750000 0.896544 0.725268 O\n0.250000 0.849868 0.319733 O\n0.750000 0.890255 0.227346 O\n0.250000 0.902230 0.511429 O\n0.250000 0.927733 0.014528 O\n",
"nsites": 50,
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"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.724396619089511,
"density_atomic": 0.09023761206105402,
"volume": 554.0926766343331,
"volume_molar": 6.673648185554234,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.42393232,
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"updated_at": "2021-11-28T01:38:05.076000Z",
"spacegroup": 11
},
{
"id": "mp-1215154",
"created_at": "2022-09-04T14:48:27.885951Z",
"structure_string": "Al16 Fe8 Si8 O40\n1.0\n0.000000 0.000000 -5.376235\n-8.073010 -12.239565 0.000000\n-8.073010 12.239565 0.000000\nAl Fe Si O\n16 8 8 40\ndirect\n0.632087 0.574596 0.089838 Al\n0.632087 0.425404 0.910162 Al\n0.367913 0.910162 0.425404 Al\n0.867913 0.925404 0.410162 Al\n0.367913 0.089838 0.574596 Al\n0.867913 0.074596 0.589838 Al\n0.132087 0.589838 0.074596 Al\n0.132087 0.410162 0.925404 Al\n0.666824 0.517909 0.598125 Al\n0.666824 0.482091 0.401875 Al\n0.333176 0.401875 0.482091 Al\n0.833176 0.982091 0.901875 Al\n0.333176 0.598125 0.517909 Al\n0.833176 0.017909 0.098125 Al\n0.166824 0.098125 0.017909 Al\n0.166824 0.901875 0.982091 Al\n0.792011 0.799780 0.105551 Fe\n0.792011 0.200220 0.894449 Fe\n0.207989 0.894449 0.200220 Fe\n0.707989 0.700220 0.394449 Fe\n0.207989 0.105551 0.799780 Fe\n0.707989 0.299780 0.605551 Fe\n0.292011 0.605551 0.299780 Fe\n0.292011 0.394449 0.700220 Fe\n0.865743 0.570966 0.819065 Si\n0.865743 0.429034 0.180935 Si\n0.134257 0.180935 0.429034 Si\n0.634257 0.929034 0.680935 Si\n0.134257 0.819065 0.570966 Si\n0.634257 0.070966 0.319065 Si\n0.365743 0.319065 0.070966 Si\n0.365743 0.680935 0.929034 Si\n0.860316 0.669830 0.100452 O\n0.860316 0.330170 0.899548 O\n0.139684 0.899548 0.330170 O\n0.639684 0.830170 0.399548 O\n0.139684 0.100452 0.669830 O\n0.639684 0.169830 0.600452 O\n0.360316 0.600452 0.169830 O\n0.360316 0.399548 0.830170 O\n0.844265 0.546847 0.701067 O\n0.844265 0.453153 0.298933 O\n0.155735 0.298933 0.453153 O\n0.655735 0.953153 0.798933 O\n0.155735 0.701067 0.546847 O\n0.655735 0.046847 0.201067 O\n0.344265 0.201067 0.046847 O\n0.344265 0.798933 0.953153 O\n0.857751 0.467821 0.836594 O\n0.857751 0.532179 0.163406 O\n0.142249 0.163406 0.532179 O\n0.642249 0.032179 0.663406 O\n0.142249 0.836594 0.467821 O\n0.642249 0.967821 0.336594 O\n0.357751 0.336594 0.967821 O\n0.357751 0.663406 0.032179 O\n0.823021 0.906541 0.978831 O\n0.823021 0.093459 0.021169 O\n0.176979 0.021169 0.093459 O\n0.676979 0.593459 0.521169 O\n0.176979 0.978831 0.906541 O\n0.676979 0.406541 0.478831 O\n0.323021 0.478831 0.406541 O\n0.323021 0.521169 0.593459 O\n0.637273 0.645614 0.876060 O\n0.637273 0.354386 0.123940 O\n0.362727 0.123940 0.354386 O\n0.862727 0.854386 0.623940 O\n0.362727 0.876060 0.645614 O\n0.862727 0.145614 0.376060 O\n0.137273 0.376060 0.145614 O\n0.137273 0.623940 0.854386 O\n",
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"elements": [
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],
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"volume": 1062.45296540967,
"volume_molar": 8.886446261911727,
"formula_full": "Al16 Fe8 Si8 O40",
"formula_reduced": "Al2FeSiO5",
"formula_anonymous": "ABC2D5",
"energy": -543.28837785,
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"updated_at": "2021-11-28T01:39:15.533000Z",
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},
{
"id": "mp-556106",
"created_at": "2022-09-04T14:42:54.886898Z",
"structure_string": "Sr8 B16 F64\n1.0\n9.319231 0.000000 0.000000\n0.000000 9.764662 0.000000\n0.000000 0.000000 13.997927\nSr B F\n8 16 64\ndirect\n0.280259 0.465188 0.396530 Sr\n0.780259 0.534812 0.103470 Sr\n0.219741 0.965188 0.603470 Sr\n0.719741 0.034812 0.896530 Sr\n0.280259 0.965188 0.103470 Sr\n0.780259 0.034812 0.396530 Sr\n0.219741 0.465188 0.896530 Sr\n0.719741 0.534812 0.603470 Sr\n0.004964 0.777146 0.939989 B\n0.495036 0.777146 0.439989 B\n0.504964 0.722854 0.939989 B\n0.816978 0.896794 0.656788 B\n0.504964 0.222854 0.560011 B\n0.316978 0.603206 0.656788 B\n0.995036 0.722854 0.439989 B\n0.316978 0.103206 0.843212 B\n0.004964 0.277146 0.560011 B\n0.183022 0.603206 0.156788 B\n0.183022 0.103206 0.343212 B\n0.683022 0.896794 0.156788 B\n0.495036 0.277146 0.060011 B\n0.995036 0.222854 0.060011 B\n0.816978 0.396794 0.843212 B\n0.683022 0.396794 0.343212 B\n0.103885 0.202810 0.616303 F\n0.908261 0.182455 0.517126 F\n0.532365 0.915204 0.163348 F\n0.591739 0.182455 0.017126 F\n0.922496 0.649709 0.512794 F\n0.252624 0.512779 0.220748 F\n0.603885 0.797190 0.883697 F\n0.077504 0.350291 0.487206 F\n0.728367 0.924130 0.061966 F\n0.103885 0.702810 0.883697 F\n0.091739 0.317545 0.017126 F\n0.896115 0.297190 0.116303 F\n0.922496 0.149709 0.987206 F\n0.408261 0.817545 0.982874 F\n0.228367 0.575870 0.061966 F\n0.422496 0.350291 0.987206 F\n0.967635 0.415204 0.836652 F\n0.219507 0.739921 0.180725 F\n0.719507 0.760079 0.180725 F\n0.719507 0.260079 0.319275 F\n0.280493 0.739921 0.680725 F\n0.747376 0.487221 0.779252 F\n0.747376 0.987221 0.720748 F\n0.032365 0.584796 0.163348 F\n0.780493 0.760079 0.680725 F\n0.408261 0.317545 0.517126 F\n0.072677 0.629783 0.382431 F\n0.219507 0.239921 0.319275 F\n0.771633 0.424130 0.938034 F\n0.280493 0.239921 0.819275 F\n0.077504 0.850291 0.012794 F\n0.927323 0.370217 0.617569 F\n0.577504 0.149709 0.487206 F\n0.422496 0.850291 0.512794 F\n0.572677 0.370217 0.117569 F\n0.896115 0.797190 0.383697 F\n0.780493 0.260079 0.819275 F\n0.091739 0.817545 0.482874 F\n0.771633 0.924130 0.561966 F\n0.427323 0.129783 0.617569 F\n0.271633 0.075870 0.938034 F\n0.577504 0.649709 0.012794 F\n0.252624 0.012779 0.279252 F\n0.467635 0.584796 0.663348 F\n0.427323 0.629783 0.882431 F\n0.396115 0.702810 0.383697 F\n0.967635 0.915204 0.663348 F\n0.927323 0.870217 0.882431 F\n0.228367 0.075870 0.438034 F\n0.752624 0.987221 0.220748 F\n0.467635 0.084796 0.836652 F\n0.396115 0.202810 0.116303 F\n0.728367 0.424130 0.438034 F\n0.591739 0.682455 0.482874 F\n0.532365 0.415204 0.336652 F\n0.072677 0.129783 0.117569 F\n0.032365 0.084796 0.336652 F\n0.572677 0.870217 0.382431 F\n0.271633 0.575870 0.561966 F\n0.752624 0.487221 0.279252 F\n0.247376 0.012779 0.779252 F\n0.603885 0.297190 0.616303 F\n0.908261 0.682455 0.982874 F\n0.247376 0.512779 0.720748 F\n",
"nsites": 88,
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"elements": [
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"B",
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],
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"density": 2.724330742938999,
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"volume": 1273.7993301899987,
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"formula_full": "Sr8 B16 F64",
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"energy": -555.15411805,
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"updated_at": "2021-11-28T01:35:55.157000Z",
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},
{
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"volume_molar": 9.060258165357657,
"formula_full": "Na1 Li2 Mo1 F6",
"formula_reduced": "NaLi2MoF6",
"formula_anonymous": "ABC2D6",
"energy": -54.26133965,
"energy_per_atom": -5.426133965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.28733964999999,
"band_gap": 2.4654,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.568000Z",
"spacegroup": 225
}
]
}