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{
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"results": [
{
"id": "mp-721086",
"created_at": "2022-09-04T14:40:24.688612Z",
"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n7.627932 0.000000 0.000000\n-2.894884 -8.886093 0.000000\n-3.187426 0.202329 -9.025989\nLi Cu P H C N O\n2 1 6 20 2 6 22\ndirect\n0.173786 0.941032 0.848616 Li\n0.826214 0.058968 0.151384 Li\n0.500000 0.500000 0.500000 Cu\n0.326299 0.201621 0.655451 P\n0.673701 0.798379 0.344549 P\n0.569571 0.003197 0.797104 P\n0.430429 0.996803 0.202896 P\n0.723517 0.820114 0.656076 P\n0.276483 0.179886 0.343924 P\n0.859129 0.709206 0.953496 H\n0.140871 0.290794 0.046504 H\n0.190778 0.274087 0.883902 H\n0.809222 0.725913 0.116098 H\n0.678763 0.509545 0.235344 H\n0.321237 0.490455 0.764656 H\n0.633540 0.331563 0.164618 H\n0.366460 0.668437 0.835382 H\n0.721918 0.308449 0.955788 H\n0.278082 0.691551 0.044212 H\n0.795589 0.464916 0.855699 H\n0.204411 0.535084 0.144301 H\n0.795137 0.228568 0.410590 H\n0.204863 0.771432 0.589410 H\n0.078498 0.803321 0.430745 H\n0.921502 0.196679 0.569255 H\n0.163019 0.597182 0.397133 H\n0.836981 0.402818 0.602867 H\n0.100551 0.424987 0.368980 H\n0.899449 0.575013 0.631020 H\n0.757700 0.508505 0.050721 C\n0.242300 0.491495 0.949279 C\n0.812460 0.658614 0.039053 N\n0.187540 0.341386 0.960947 N\n0.302306 0.554857 0.836240 N\n0.697694 0.445143 0.163760 N\n0.765987 0.421756 0.950128 N\n0.234013 0.578244 0.049872 N\n0.805761 0.864235 0.254292 O\n0.194239 0.135765 0.745708 O\n0.383109 0.370913 0.641742 O\n0.616891 0.629087 0.358258 O\n0.526024 0.156291 0.717958 O\n0.473976 0.843709 0.282042 O\n0.779414 0.878406 0.506954 O\n0.220586 0.121594 0.493046 O\n0.379729 0.883820 0.788423 O\n0.620271 0.116180 0.211577 O\n0.271760 0.949754 0.059153 O\n0.728240 0.050246 0.940847 O\n0.658176 0.962410 0.678659 O\n0.341824 0.037590 0.321341 O\n0.095119 0.187557 0.223356 O\n0.904881 0.812443 0.776644 O\n0.453735 0.317644 0.379205 O\n0.546265 0.682356 0.620795 O\n0.105919 0.722090 0.497414 O\n0.894081 0.277910 0.502586 O\n0.186727 0.519049 0.346836 O\n0.813273 0.480951 0.653164 O\n",
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],
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"volume_molar": 6.244696811605953,
"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
"formula_anonymous": "AB2C2D6E6F20G22",
"energy": -378.28981228,
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"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 2
},
{
"id": "mp-1197717",
"created_at": "2022-09-04T14:41:11.946301Z",
"structure_string": "Pr2 H16 C4 S4 I6 N8 O18\n1.0\n0.000000 8.085241 0.000000\n-8.160095 4.042620 -5.806044\n-9.139150 4.042620 7.177652\nPr H C S I N O\n2 16 4 4 6 8 18\ndirect\n0.615247 0.250000 0.750000 Pr\n0.384753 0.750000 0.250000 Pr\n0.135820 0.735271 0.758195 H\n0.629286 0.764729 0.741805 H\n0.864180 0.264729 0.241805 H\n0.370714 0.235271 0.258195 H\n0.046501 0.905670 0.771641 H\n0.723812 0.594330 0.728359 H\n0.953499 0.094330 0.228359 H\n0.276188 0.405670 0.271641 H\n0.941736 0.574793 0.904877 H\n0.421407 0.925207 0.595123 H\n0.058264 0.425207 0.095123 H\n0.578593 0.074793 0.404877 H\n0.768473 0.641382 0.019986 H\n0.429840 0.858618 0.480014 H\n0.231527 0.358618 0.980014 H\n0.570160 0.141382 0.519986 H\n0.920450 0.771122 0.900012 C\n0.591583 0.728878 0.599988 C\n0.079550 0.228878 0.099988 C\n0.408417 0.271122 0.400012 C\n0.775455 0.906533 0.981372 S\n0.663359 0.593467 0.518628 S\n0.224545 0.093467 0.018628 S\n0.336641 0.406533 0.481372 S\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.612487 0.970584 0.238680 I\n0.821751 0.529416 0.261320 I\n0.387513 0.029416 0.761320 I\n0.178249 0.470584 0.738680 I\n0.053131 0.802349 0.807954 N\n0.663434 0.697651 0.692046 N\n0.946869 0.197651 0.192046 N\n0.336566 0.302349 0.307954 N\n0.876849 0.654265 0.944478 N\n0.475593 0.845735 0.555522 N\n0.123151 0.345735 0.055522 N\n0.524407 0.154265 0.444478 N\n0.281184 0.250000 0.750000 O\n0.718816 0.750000 0.250000 O\n0.932485 0.131021 0.600997 O\n0.664503 0.368979 0.899003 O\n0.067515 0.868979 0.399003 O\n0.335497 0.631021 0.100997 O\n0.785531 0.035651 0.874540 O\n0.695722 0.464349 0.625460 O\n0.214469 0.964349 0.125460 O\n0.304278 0.535651 0.374540 O\n0.514132 0.365198 0.517195 O\n0.396525 0.134802 0.982805 O\n0.485868 0.634802 0.482805 O\n0.603475 0.865198 0.017195 O\n0.620403 0.063177 0.668427 O\n0.352007 0.436823 0.831573 O\n0.379597 0.936823 0.331573 O\n0.647993 0.563177 0.168427 O\n",
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"elements": [
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],
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"density": 3.009348932432343,
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"formula_full": "Pr2 H16 C4 S4 I6 N8 O18",
"formula_reduced": "PrH8C2S2I3N4O9",
"formula_anonymous": "AB2C2D3E4F8G9",
"energy": -325.34608391,
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"updated_at": "2021-11-28T01:35:17.223000Z",
"spacegroup": 15
},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 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],
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"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
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},
{
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},
{
"id": "mp-1211060",
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"structure_string": "Na5 Ca7 Zr2 Ti2 Si8 O30 F6\n1.0\n-7.301107 0.000000 0.000000\n1.901283 10.037233 0.000000\n-0.003866 -4.370917 -10.664633\nNa Ca Zr Ti Si O F\n5 7 2 2 8 30 6\ndirect\n0.089404 0.360290 0.291525 Na\n0.910596 0.639710 0.708475 Na\n0.248582 0.999326 0.745462 Na\n0.751418 0.000674 0.254538 Na\n0.000000 0.000000 0.500000 Na\n0.087049 0.366972 0.787471 Ca\n0.912951 0.633028 0.212529 Ca\n0.265763 0.012631 0.257751 Ca\n0.734237 0.987369 0.742249 Ca\n0.407651 0.626570 0.209542 Ca\n0.592349 0.373430 0.790458 Ca\n0.000000 0.000000 0.000000 Ca\n0.587478 0.348193 0.277981 Zr\n0.412522 0.651807 0.722019 Zr\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.291290 0.290803 0.508725 Si\n0.708710 0.709197 0.491275 Si\n0.293733 0.278338 0.008791 Si\n0.706267 0.721662 0.991209 Si\n0.849154 0.284790 0.012621 Si\n0.150846 0.715210 0.987379 Si\n0.157494 0.712063 0.488673 Si\n0.842506 0.287937 0.511327 Si\n0.061179 0.263231 0.491902 O\n0.938821 0.736769 0.508098 O\n0.358777 0.406687 0.651914 O\n0.641223 0.593313 0.348086 O\n0.661758 0.655223 0.096833 O\n0.338242 0.344777 0.903167 O\n0.803720 0.378449 0.155655 O\n0.196280 0.621551 0.844345 O\n0.329464 0.128728 0.479194 O\n0.670536 0.871272 0.520806 O\n0.270223 0.883430 0.039233 O\n0.729777 0.116570 0.960767 O\n0.164472 0.642319 0.088220 O\n0.835528 0.357681 0.911780 O\n0.209705 0.649256 0.594116 O\n0.790295 0.350744 0.405884 O\n0.373209 0.339310 0.395551 O\n0.626791 0.660690 0.604449 O\n0.391917 0.376081 0.150348 O\n0.608083 0.623919 0.849652 O\n0.719783 0.122684 0.472442 O\n0.280217 0.877316 0.527558 O\n0.526762 0.129569 0.179378 O\n0.473238 0.870431 0.820622 O\n0.165974 0.612255 0.342550 O\n0.834026 0.387745 0.657450 O\n0.322915 0.110681 0.963741 O\n0.677085 0.889319 0.036259 O\n0.063710 0.255450 0.026811 O\n0.936290 0.744550 0.973189 O\n0.009033 0.120203 0.708280 F\n0.990967 0.879797 0.291720 F\n0.536732 0.116140 0.691655 F\n0.463268 0.883860 0.308345 F\n0.038271 0.108272 0.206945 F\n0.961729 0.891728 0.793055 F\n",
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{
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{
"id": "mp-1195729",
"created_at": "2022-09-04T14:41:54.547958Z",
"structure_string": "Mn4 B8 P12 H40 N8 Cl4 O52\n1.0\n8.608984 0.000000 0.000000\n0.000000 9.163564 0.000000\n0.000000 8.483742 16.733791\nMn B P H N Cl O\n4 8 12 40 8 4 52\ndirect\n0.824304 0.527615 0.372180 Mn\n0.675696 0.527615 0.872180 Mn\n0.175696 0.472385 0.627820 Mn\n0.324304 0.472385 0.127820 Mn\n0.039276 0.838712 0.327338 B\n0.460724 0.838712 0.827338 B\n0.960724 0.161288 0.672662 B\n0.539276 0.161288 0.172662 B\n0.675223 0.944414 0.437732 B\n0.824777 0.944414 0.937732 B\n0.324777 0.055586 0.562268 B\n0.175223 0.055586 0.062268 B\n0.924502 0.720219 0.480742 P\n0.575498 0.720219 0.980742 P\n0.075498 0.279781 0.519258 P\n0.424502 0.279781 0.019258 P\n0.542256 0.224483 0.439071 P\n0.957744 0.224483 0.939071 P\n0.457744 0.775517 0.560929 P\n0.042256 0.775517 0.060929 P\n0.730920 0.937151 0.291779 P\n0.769080 0.937151 0.791779 P\n0.269080 0.062849 0.708221 P\n0.230920 0.062849 0.208221 P\n0.087025 0.681583 0.277386 H\n0.412975 0.681583 0.777386 H\n0.912975 0.318417 0.722614 H\n0.587025 0.318417 0.222614 H\n0.396338 0.341593 0.329623 H\n0.103662 0.341593 0.829623 H\n0.603662 0.658407 0.670377 H\n0.896338 0.658407 0.170377 H\n0.003747 0.922293 0.626345 H\n0.496253 0.922293 0.126345 H\n0.996253 0.077707 0.373655 H\n0.503747 0.077707 0.873655 H\n0.816377 0.894467 0.613106 H\n0.683623 0.894467 0.113106 H\n0.183623 0.105533 0.386894 H\n0.316377 0.105533 0.886894 H\n0.948356 0.754865 0.616662 H\n0.551644 0.754865 0.116662 H\n0.051644 0.245135 0.383338 H\n0.448356 0.245135 0.883338 H\n0.900921 0.778904 0.701312 H\n0.599079 0.778904 0.201312 H\n0.099079 0.221096 0.298688 H\n0.400921 0.221096 0.798688 H\n0.428270 0.713958 0.424483 H\n0.071730 0.713958 0.924483 H\n0.571730 0.286042 0.575517 H\n0.928270 0.286042 0.075517 H\n0.474276 0.565245 0.398639 H\n0.025724 0.565245 0.898639 H\n0.525724 0.434755 0.601361 H\n0.974276 0.434755 0.101361 H\n0.302800 0.556641 0.446032 H\n0.197200 0.556641 0.946032 H\n0.697200 0.443359 0.553968 H\n0.802800 0.443359 0.053968 H\n0.331730 0.701585 0.350117 H\n0.168270 0.701585 0.850117 H\n0.668270 0.298415 0.649883 H\n0.831730 0.298415 0.149883 H\n0.917528 0.836347 0.639884 N\n0.582472 0.836347 0.139884 N\n0.082472 0.163653 0.360116 N\n0.417528 0.163653 0.860116 N\n0.383868 0.634168 0.404649 N\n0.116132 0.634168 0.904649 N\n0.616132 0.365832 0.595351 N\n0.883868 0.365832 0.095351 N\n0.810870 0.453870 0.255104 Cl\n0.689130 0.453870 0.755104 Cl\n0.189130 0.546130 0.744896 Cl\n0.310870 0.546130 0.244896 Cl\n0.687379 0.078080 0.207724 O\n0.812621 0.078080 0.707724 O\n0.312621 0.921920 0.792276 O\n0.187379 0.921920 0.292276 O\n0.054730 0.788260 0.414291 O\n0.445270 0.788260 0.914291 O\n0.945270 0.211740 0.585709 O\n0.554730 0.211740 0.085709 O\n0.827825 0.877151 0.469588 O\n0.672175 0.877151 0.969588 O\n0.172175 0.122849 0.530412 O\n0.327825 0.122849 0.030412 O\n0.455260 0.170080 0.520667 O\n0.044740 0.170080 0.020667 O\n0.544740 0.829920 0.479333 O\n0.955260 0.829920 0.979333 O\n0.666060 0.093370 0.449875 O\n0.833940 0.093370 0.949875 O\n0.333940 0.906630 0.550125 O\n0.166060 0.906630 0.050125 O\n0.655023 0.988666 0.352609 O\n0.844977 0.988666 0.852609 O\n0.344977 0.011334 0.647391 O\n0.155023 0.011334 0.147391 O\n0.910633 0.960256 0.293805 O\n0.589367 0.960256 0.793805 O\n0.089367 0.039744 0.706195 O\n0.410633 0.039744 0.206195 O\n0.819001 0.598494 0.469551 O\n0.680999 0.598494 0.969551 O\n0.180999 0.401506 0.530449 O\n0.319001 0.401506 0.030449 O\n0.003926 0.659037 0.561751 O\n0.496074 0.659037 0.061751 O\n0.996074 0.340963 0.438249 O\n0.503926 0.340963 0.938249 O\n0.614444 0.388141 0.419232 O\n0.885556 0.388141 0.919232 O\n0.385556 0.611859 0.580768 O\n0.114444 0.611859 0.080768 O\n0.683408 0.769253 0.302989 O\n0.816592 0.769253 0.802989 O\n0.316592 0.230747 0.697011 O\n0.183408 0.230747 0.197011 O\n0.015580 0.696149 0.314105 O\n0.484420 0.696149 0.814105 O\n0.984420 0.303851 0.685895 O\n0.515580 0.303851 0.185895 O\n0.421279 0.229061 0.374845 O\n0.078721 0.229061 0.874845 O\n0.578721 0.770939 0.625155 O\n0.921279 0.770939 0.125155 O\n",
"nsites": 128,
"nelements": 7,
"elements": [
"Mn",
"B",
"P",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "B-Cl-H-Mn-N-O-P",
"density": 2.2693087448022924,
"density_atomic": 0.09696149680162448,
"volume": 1320.1116342281496,
"volume_molar": 6.210857875184024,
"formula_full": "Mn4 B8 P12 H40 N8 Cl4 O52",
"formula_reduced": "MnB2P3H10N2ClO13",
"formula_anonymous": "ABC2D2E3F10G13",
"energy": -862.82426312,
"energy_per_atom": -6.740814555625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.08426312,
"band_gap": 4.4006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.1062917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.552000Z",
"spacegroup": 14
}
]
}