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{
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"results": [
{
"id": "mp-761196",
"created_at": "2022-09-04T14:41:00.941224Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.506299 0.000000 0.000000\n0.016090 8.848832 0.000000\n0.486989 0.000027 12.379552\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.995562 0.997434 0.000253 Li\n0.000736 0.099642 0.751154 Li\n0.999297 0.998746 0.499220 Li\n0.990554 0.897060 0.249130 Li\n0.710625 0.806838 0.955118 Li\n0.707661 0.193398 0.451406 Li\n0.493982 0.503907 0.000293 Li\n0.500607 0.402997 0.749760 Li\n0.499939 0.501104 0.499256 Li\n0.495273 0.601206 0.248193 Li\n0.293241 0.806018 0.548598 Li\n0.290121 0.195203 0.050012 Li\n0.710903 0.007610 0.142858 Mn\n0.210137 0.496785 0.147509 Mn\n0.787203 0.499462 0.856467 V\n0.785538 0.500312 0.355824 V\n0.716175 0.996587 0.641966 V\n0.284094 0.997245 0.858249 V\n0.282678 0.002646 0.358484 V\n0.213868 0.500256 0.644325 V\n0.999640 0.796457 0.750421 P\n0.995692 0.198871 0.249493 P\n0.844372 0.354965 0.604390 P\n0.848624 0.642940 0.104861 P\n0.651332 0.146946 0.895220 P\n0.650686 0.852255 0.397605 P\n0.500997 0.707535 0.750141 P\n0.495334 0.295717 0.251969 P\n0.350527 0.147113 0.602999 P\n0.355150 0.854955 0.103226 P\n0.157005 0.355159 0.894309 P\n0.156132 0.645525 0.396396 P\n0.989261 0.414521 0.895207 O\n0.988901 0.587167 0.393585 O\n0.932466 0.906320 0.664699 O\n0.921886 0.089407 0.164228 O\n0.873133 0.702272 0.811090 O\n0.871844 0.296058 0.310307 O\n0.855081 0.178583 0.589875 O\n0.862271 0.818144 0.090951 O\n0.750474 0.404091 0.707486 O\n0.751245 0.059933 0.977537 O\n0.747015 0.408617 0.507060 O\n0.755451 0.594372 0.208541 O\n0.747006 0.936865 0.483725 O\n0.725186 0.097785 0.784527 O\n0.750756 0.588558 0.008878 O\n0.729070 0.901701 0.289276 O\n0.655594 0.321570 0.909409 O\n0.653665 0.677513 0.412049 O\n0.619098 0.805203 0.687275 O\n0.613737 0.204144 0.183971 O\n0.571968 0.600763 0.836743 O\n0.566806 0.404392 0.336129 O\n0.526258 0.106527 0.590541 O\n0.532997 0.898028 0.091154 O\n0.474510 0.108128 0.907406 O\n0.473825 0.893410 0.408725 O\n0.429925 0.600071 0.664538 O\n0.419256 0.403081 0.165572 O\n0.381129 0.805675 0.812750 O\n0.379436 0.196193 0.315409 O\n0.346580 0.321592 0.589563 O\n0.356776 0.681820 0.089524 O\n0.274726 0.095588 0.712650 O\n0.258152 0.406890 0.989658 O\n0.279393 0.906118 0.212674 O\n0.251577 0.062712 0.518138 O\n0.248493 0.403278 0.789859 O\n0.252284 0.590997 0.493734 O\n0.256835 0.941060 0.018688 O\n0.253592 0.600840 0.293601 O\n0.142578 0.178750 0.906968 O\n0.144438 0.821739 0.411682 O\n0.126847 0.702505 0.689918 O\n0.123313 0.284826 0.184651 O\n0.067488 0.905920 0.836621 O\n0.062770 0.088113 0.335095 O\n0.012613 0.411822 0.604805 O\n0.018615 0.583443 0.104427 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9198260511518823,
"density_atomic": 0.08585359086549883,
"volume": 931.8189162912328,
"volume_molar": 7.014430845920575,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.16514379,
"energy_per_atom": -7.627064297375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -563.65314379,
"band_gap": 0.0592000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.861000Z",
"spacegroup": 1
},
{
"id": "mp-1273032",
"created_at": "2022-09-04T14:41:00.955015Z",
"structure_string": "Na8 Co4 O12\n1.0\n2.984159 4.520084 -0.148033\n-4.991042 4.321394 5.389316\n3.690462 -0.027533 5.221120\nNa Co O\n8 4 12\ndirect\n0.503139 0.500338 0.000303 Na\n0.996453 0.999498 0.499678 Na\n0.998123 0.000095 0.999311 Na\n0.502108 0.499692 0.500628 Na\n0.000592 0.318851 0.166091 Na\n0.498026 0.820020 0.664722 Na\n0.001672 0.679939 0.835265 Na\n0.499468 0.181063 0.333941 Na\n0.476505 0.857174 0.166143 Co\n0.519999 0.145026 0.833104 Co\n0.980248 0.354982 0.666973 Co\n0.023449 0.642795 0.333814 Co\n0.273996 0.740721 0.056959 O\n0.774050 0.241349 0.557073 O\n0.726260 0.258609 0.943054 O\n0.225988 0.759315 0.442968 O\n0.183193 0.408444 0.806563 O\n0.679075 0.910833 0.305611 O\n0.807023 0.579947 0.622330 O\n0.302598 0.081282 0.121487 O\n0.820888 0.589198 0.194378 O\n0.316715 0.092044 0.693519 O\n0.197490 0.418724 0.378516 O\n0.692942 0.920062 0.877570 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.656054244955107,
"density_atomic": 0.08639254022323244,
"volume": 277.80176318447906,
"volume_molar": 6.970672171971327,
"formula_full": "Na8 Co4 O12",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -133.86880478,
"energy_per_atom": -5.577866865833333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -119.07280477999998,
"band_gap": 0.9657999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.912000Z",
"spacegroup": 2
},
{
"id": "mp-1233295",
"created_at": "2022-09-04T14:41:00.977972Z",
"structure_string": "Ba4 Ca1 Rh4 O12\n1.0\n6.025778 -0.109300 -0.134259\n-3.107446 5.179742 0.128060\n-0.220057 0.114001 10.618814\nBa Ca Rh O\n4 1 4 12\ndirect\n0.668475 0.329710 0.725603 Ba\n0.259799 0.740419 0.302573 Ba\n0.972573 0.026973 0.499462 Ba\n0.030418 0.968804 0.911401 Ba\n0.518839 0.478291 0.142928 Ca\n0.351779 0.648930 0.878463 Rh\n0.638889 0.361402 0.402498 Rh\n0.788724 0.212025 0.098966 Rh\n0.323819 0.674402 0.615783 Rh\n0.171215 0.372602 0.744106 O\n0.791011 0.209124 0.278953 O\n0.309197 0.207745 0.300663 O\n0.626129 0.828037 0.743480 O\n0.184353 0.814170 0.740538 O\n0.789986 0.690352 0.300643 O\n0.499302 0.005671 0.505243 O\n0.532750 0.471881 0.940744 O\n0.498996 0.958444 0.001600 O\n0.495695 0.495641 0.531728 O\n0.992248 0.502678 0.505838 O\n0.045385 0.502699 0.003790 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Ca",
"Rh",
"O"
],
"chemical_system": "Ba-Ca-O-Rh",
"density": 6.04639683695227,
"density_atomic": 0.06409528895253895,
"volume": 327.637184310847,
"volume_molar": 9.395605914904687,
"formula_full": "Ba4 Ca1 Rh4 O12",
"formula_reduced": "Ba4Ca(RhO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -140.14083071,
"energy_per_atom": -6.673372890952381,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.515000Z",
"spacegroup": 8
},
{
"id": "mp-1034815",
"created_at": "2022-09-04T14:41:00.996854Z",
"structure_string": "Mg14 Cr1 Si1 O16\n1.0\n8.648060 0.000000 0.000000\n0.000000 8.648060 0.000000\n0.000000 0.000000 4.263910\nMg Cr Si O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.253296 0.500000 Mg\n0.000000 0.746704 0.500000 Mg\n0.500000 0.246267 0.500000 Mg\n0.500000 0.753733 0.500000 Mg\n0.253296 0.000000 0.500000 Mg\n0.246267 0.500000 0.500000 Mg\n0.746704 0.000000 0.500000 Mg\n0.753733 0.500000 0.500000 Mg\n0.250432 0.250432 0.000000 Mg\n0.250432 0.749568 0.000000 Mg\n0.749568 0.250432 0.000000 Mg\n0.749568 0.749568 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Si\n0.260338 0.000000 0.000000 O\n0.242781 0.500000 0.000000 O\n0.739662 0.000000 0.000000 O\n0.757219 0.500000 0.000000 O\n0.249971 0.249971 0.500000 O\n0.249971 0.750029 0.500000 O\n0.750029 0.249971 0.500000 O\n0.750029 0.750029 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260338 0.000000 O\n0.000000 0.739662 0.000000 O\n0.500000 0.242781 0.000000 O\n0.500000 0.757219 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.521843370979645,
"density_atomic": 0.10034703873267294,
"volume": 318.8933166752316,
"volume_molar": 6.001313876379686,
"formula_full": "Mg14 Cr1 Si1 O16",
"formula_reduced": "Mg14CrSiO16",
"formula_anonymous": "ABC14D16",
"energy": -206.2029572,
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"band_gap": 0.2111,
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"updated_at": "2021-11-28T01:35:11.875000Z",
"spacegroup": 123
},
{
"id": "mp-1026731",
"created_at": "2022-09-04T14:41:01.018675Z",
"structure_string": "Cs1 Rb1 Mg14\n1.0\n6.741929 0.025673 0.000000\n-3.348731 5.800172 0.000000\n0.000000 0.000000 11.293229\nCs Rb Mg\n1 1 14\ndirect\n0.287739 0.893869 0.125000 Cs\n0.281591 0.390795 0.125000 Rb\n0.101392 0.300695 0.625000 Mg\n0.101762 0.800881 0.625000 Mg\n0.784052 0.394590 0.125000 Mg\n0.645300 0.322786 0.625000 Mg\n0.784052 0.889461 0.125000 Mg\n0.645300 0.822513 0.625000 Mg\n0.296924 0.151254 0.422890 Mg\n0.296924 0.151254 0.827110 Mg\n0.296924 0.645671 0.422890 Mg\n0.296924 0.645671 0.827110 Mg\n0.797497 0.148749 0.379042 Mg\n0.797497 0.148749 0.870958 Mg\n0.793062 0.646531 0.380342 Mg\n0.793062 0.646531 0.869658 Mg\n",
"nsites": 16,
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"elements": [
"Cs",
"Rb",
"Mg"
],
"chemical_system": "Cs-Mg-Rb",
"density": 2.095977965211099,
"density_atomic": 0.0361512268813187,
"volume": 442.58525588983724,
"volume_molar": 16.65819193293262,
"formula_full": "Cs1 Rb1 Mg14",
"formula_reduced": "CsRbMg14",
"formula_anonymous": "ABC14",
"energy": -20.91304972,
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"updated_at": "2021-11-28T01:35:09.543000Z",
"spacegroup": 38
},
{
"id": "mp-1227575",
"created_at": "2022-09-04T14:41:01.079585Z",
"structure_string": "Ca4 Mn2 Ru2 O12\n1.0\n5.674009 0.000000 0.000000\n0.000000 5.514133 0.000000\n0.000000 5.413858 7.536231\nCa Mn Ru O\n4 2 2 12\ndirect\n0.444466 0.261660 0.749493 Ca\n0.944466 0.738340 0.750507 Ca\n0.555534 0.738340 0.250507 Ca\n0.055534 0.261660 0.249493 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.712771 0.643972 0.548081 O\n0.212771 0.356028 0.951919 O\n0.305094 0.741564 0.047722 O\n0.805094 0.258436 0.452278 O\n0.287229 0.356028 0.451919 O\n0.787229 0.643972 0.048081 O\n0.694906 0.258436 0.952278 O\n0.194906 0.741564 0.547722 O\n0.029901 0.151949 0.753339 O\n0.529901 0.848051 0.746661 O\n0.970099 0.848051 0.246661 O\n0.470099 0.151949 0.253339 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08482200546705077,
"volume": 235.78787002117076,
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"formula_full": "Ca4 Mn2 Ru2 O12",
"formula_reduced": "Ca2MnRuO6",
"formula_anonymous": "ABC2D6",
"energy": -152.15472402,
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"updated_at": "2021-11-28T01:34:59.303000Z",
"spacegroup": 14
},
{
"id": "mp-5419",
"created_at": "2022-09-04T14:41:01.116397Z",
"structure_string": "Li1 Ga2 Ir1\n1.0\n0.000000 3.050575 3.050575\n3.050575 0.000000 3.050575\n3.050575 3.050575 0.000000\nLi Ga Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ir"
],
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"density": 9.902983730614379,
"density_atomic": 0.07045062904201845,
"volume": 56.77734967581771,
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"formula_full": "Li1 Ga2 Ir1",
"formula_reduced": "LiGa2Ir",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:25.386000Z",
"spacegroup": 225
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{
"id": "mp-721128",
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},
{
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"structure_string": "Cu4 H56 C12 N4 Cl12 O8\n1.0\n7.928578 0.000000 0.000000\n0.000000 7.678010 0.000000\n0.000000 0.794537 16.950487\nCu H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.797566 0.531358 0.694553 H\n0.394826 0.898297 0.267948 H\n0.881060 0.415784 0.235591 H\n0.381060 0.584216 0.264409 H\n0.018507 0.373394 0.631488 H\n0.812183 0.403135 0.485524 H\n0.318447 0.597292 0.714066 H\n0.053134 0.241175 0.720114 H\n0.311015 0.900263 0.018837 H\n0.225711 0.016660 0.310506 H\n0.725711 0.983340 0.189494 H\n0.687817 0.403135 0.985524 H\n0.804124 0.084078 0.782932 H\n0.946866 0.758825 0.279886 H\n0.446866 0.241175 0.220114 H\n0.681553 0.402708 0.285934 H\n0.309799 0.433183 0.961149 H\n0.181553 0.597292 0.214066 H\n0.702434 0.531358 0.194553 H\n0.809799 0.566817 0.538851 H\n0.312183 0.596865 0.014476 H\n0.688985 0.099737 0.981163 H\n0.765911 0.271186 0.129778 H\n0.188985 0.900263 0.518837 H\n0.618940 0.415784 0.735591 H\n0.894826 0.101703 0.232052 H\n0.808484 0.929265 0.538584 H\n0.811015 0.099737 0.481163 H\n0.481493 0.373394 0.131488 H\n0.691516 0.929265 0.038584 H\n0.981493 0.626606 0.368512 H\n0.105174 0.898297 0.767948 H\n0.190201 0.433183 0.461149 H\n0.690201 0.566817 0.038851 H\n0.297566 0.468642 0.805447 H\n0.265911 0.728814 0.370222 H\n0.274289 0.016660 0.810506 H\n0.991319 0.859707 0.371226 H\n0.234089 0.728814 0.870222 H\n0.195876 0.915922 0.217068 H\n0.553134 0.758825 0.779886 H\n0.605174 0.101703 0.732052 H\n0.191516 0.070735 0.461416 H\n0.118940 0.584216 0.764409 H\n0.774289 0.983340 0.689494 H\n0.304124 0.915922 0.717068 H\n0.818447 0.402708 0.785934 H\n0.008681 0.140293 0.628774 H\n0.518507 0.626606 0.868512 H\n0.491319 0.140293 0.128774 H\n0.308484 0.070735 0.961416 H\n0.508681 0.859707 0.871226 H\n0.734089 0.271186 0.629778 H\n0.695876 0.084078 0.282932 H\n0.187817 0.596865 0.514476 H\n0.202434 0.468642 0.305447 H\n0.255963 0.585980 0.771668 C\n0.516393 0.252745 0.164332 C\n0.983607 0.252745 0.664332 C\n0.483607 0.747255 0.835668 C\n0.016393 0.747255 0.335668 C\n0.755963 0.414020 0.728332 C\n0.244037 0.585980 0.271668 C\n0.757929 0.093854 0.225134 C\n0.257929 0.906146 0.274866 C\n0.242071 0.906146 0.774866 C\n0.744037 0.414020 0.228332 C\n0.742071 0.093854 0.725134 C\n0.200349 0.741886 0.317172 N\n0.700349 0.258114 0.182828 N\n0.799651 0.258114 0.682828 N\n0.299651 0.741886 0.817172 N\n0.004755 0.255483 0.421900 Cl\n0.007158 0.790221 0.099209 Cl\n0.992842 0.209779 0.900791 Cl\n0.507158 0.209779 0.400791 Cl\n0.492842 0.790221 0.599209 Cl\n0.579491 0.693728 0.399728 Cl\n0.504755 0.744517 0.078100 Cl\n0.920509 0.693728 0.899728 Cl\n0.079491 0.306272 0.100272 Cl\n0.495245 0.255483 0.921900 Cl\n0.995245 0.744517 0.578100 Cl\n0.420509 0.306272 0.600272 Cl\n0.247748 0.542891 0.971653 O\n0.255451 0.962331 0.476469 O\n0.747748 0.457109 0.528347 O\n0.752252 0.457109 0.028347 O\n0.244549 0.962331 0.976469 O\n0.744549 0.037669 0.523531 O\n0.252252 0.542891 0.471653 O\n0.755451 0.037669 0.023531 O\n",
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],
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"formula_full": "Cu4 H56 C12 N4 Cl12 O8",
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},
{
"id": "mp-1324282",
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"structure_string": "Li2 Mn8 P14 O48\n1.0\n10.390409 0.000000 0.000000\n-2.893775 10.209585 0.000000\n-3.461725 -5.251976 8.776710\nLi Mn P O\n2 8 14 48\ndirect\n0.445671 0.834868 0.572149 Li\n0.554329 0.165132 0.427851 Li\n0.498681 0.105137 0.744602 Mn\n0.987570 0.624234 0.070857 Mn\n0.493615 0.334322 0.897730 Mn\n0.014229 0.182790 0.416134 Mn\n0.985771 0.817210 0.583866 Mn\n0.506385 0.665678 0.102270 Mn\n0.012430 0.375766 0.929143 Mn\n0.501319 0.894863 0.255398 Mn\n0.230706 0.205573 0.764574 P\n0.807838 0.386959 0.428612 P\n0.802833 0.065768 0.273874 P\n0.739935 0.987674 0.756666 P\n0.742894 0.606713 0.527816 P\n0.266293 0.810200 0.110125 P\n0.252361 0.445715 0.048281 P\n0.747639 0.554285 0.951719 P\n0.733707 0.189800 0.889875 P\n0.257106 0.393287 0.472184 P\n0.260065 0.012326 0.243334 P\n0.197167 0.934232 0.726126 P\n0.192162 0.613041 0.571388 P\n0.769294 0.794427 0.235426 P\n0.135429 0.790887 0.869927 O\n0.377277 0.008300 0.634617 O\n0.884841 0.765706 0.134357 O\n0.360324 0.933643 0.945370 O\n0.630728 0.272363 0.531411 O\n0.832433 0.449141 0.267606 O\n0.344344 0.406604 0.928932 O\n0.836366 0.525440 0.465017 O\n0.364798 0.201857 0.791695 O\n0.630769 0.016016 0.697351 O\n0.682612 0.667631 0.413114 O\n0.855288 0.950575 0.225253 O\n0.864110 0.082178 0.376496 O\n0.600970 0.497245 0.681117 O\n0.127958 0.473214 0.007952 O\n0.914825 0.325948 0.454413 O\n0.127622 0.676988 0.147709 O\n0.659139 0.843921 0.904028 O\n0.810063 0.123841 0.784652 O\n0.853973 0.746437 0.509485 O\n0.881865 0.002822 0.626701 O\n0.627285 0.235544 0.831763 O\n0.171535 0.311568 0.209890 O\n0.637196 0.412432 0.969977 O\n0.362804 0.587568 0.030023 O\n0.828465 0.688432 0.790110 O\n0.372715 0.764456 0.168237 O\n0.118135 0.997178 0.373299 O\n0.146027 0.253563 0.490515 O\n0.189937 0.876159 0.215348 O\n0.340861 0.156079 0.095972 O\n0.872378 0.323012 0.852291 O\n0.085175 0.674052 0.545587 O\n0.872042 0.526786 0.992048 O\n0.399030 0.502755 0.318883 O\n0.135890 0.917822 0.623504 O\n0.144712 0.049425 0.774747 O\n0.317388 0.332369 0.586886 O\n0.369231 0.983984 0.302649 O\n0.635202 0.798143 0.208305 O\n0.163634 0.474560 0.534983 O\n0.655656 0.593396 0.071068 O\n0.167567 0.550859 0.732394 O\n0.369272 0.727637 0.468589 O\n0.639676 0.066357 0.054630 O\n0.115159 0.234294 0.865643 O\n0.622723 0.991700 0.365383 O\n0.864571 0.209113 0.130073 O\n",
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},
{
"id": "mp-568681",
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"structure_string": "Mg16 B2 Pt8\n1.0\n0.000000 6.167026 6.167026\n6.167026 0.000000 6.167026\n6.167026 6.167026 0.000000\nMg B Pt\n16 2 8\ndirect\n0.449854 0.050146 0.050146 Mg\n0.449854 0.449854 0.050146 Mg\n0.199854 0.800146 0.800146 Mg\n0.625000 0.125000 0.625000 Mg\n0.199854 0.800146 0.199854 Mg\n0.800146 0.800146 0.199854 Mg\n0.800146 0.199854 0.199854 Mg\n0.050146 0.449854 0.050146 Mg\n0.625000 0.625000 0.125000 Mg\n0.449854 0.050146 0.449854 Mg\n0.050146 0.050146 0.449854 Mg\n0.800146 0.199854 0.800146 Mg\n0.625000 0.625000 0.625000 Mg\n0.199854 0.199854 0.800146 Mg\n0.125000 0.625000 0.625000 Mg\n0.050146 0.449854 0.449854 Mg\n0.750000 0.750000 0.750000 B\n0.500000 0.500000 0.500000 B\n0.400745 0.797765 0.400745 Pt\n0.400745 0.400745 0.400745 Pt\n0.797765 0.400745 0.400745 Pt\n0.452235 0.849255 0.849255 Pt\n0.849255 0.452235 0.849255 Pt\n0.849255 0.849255 0.452235 Pt\n0.849255 0.849255 0.849255 Pt\n0.400745 0.400745 0.797765 Pt\n",
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{
"id": "mp-696078",
"created_at": "2022-09-04T14:40:59.028940Z",
"structure_string": "K12 Zr4 H8 S4 O20 F20\n1.0\n16.979859 0.000000 0.000000\n0.000000 6.867246 0.000000\n0.000000 6.659516 8.907905\nK Zr H S O F\n12 4 8 4 20 20\ndirect\n0.167347 0.716939 0.677149 K\n0.332653 0.716939 0.177149 K\n0.832653 0.283061 0.322851 K\n0.667347 0.283061 0.822851 K\n0.384963 0.417153 0.957202 K\n0.115037 0.417153 0.457202 K\n0.615037 0.582847 0.042798 K\n0.884963 0.582847 0.542798 K\n0.382205 0.918930 0.468680 K\n0.117795 0.918930 0.968680 K\n0.617795 0.081070 0.531320 K\n0.882205 0.081070 0.031320 K\n0.692567 0.777163 0.301649 Zr\n0.807433 0.777163 0.801649 Zr\n0.307433 0.222837 0.698351 Zr\n0.192567 0.222837 0.198351 Zr\n0.996830 0.503802 0.799409 H\n0.503170 0.503802 0.299409 H\n0.003170 0.496198 0.200591 H\n0.496830 0.496198 0.700591 H\n0.059653 0.383383 0.923915 H\n0.440347 0.383383 0.423915 H\n0.940347 0.616617 0.076085 H\n0.559653 0.616617 0.576085 H\n0.038991 0.980743 0.326894 S\n0.461009 0.980743 0.826894 S\n0.961009 0.019257 0.673106 S\n0.538991 0.019257 0.173106 S\n0.920439 0.814792 0.677767 O\n0.579561 0.814792 0.177767 O\n0.079561 0.185208 0.322233 O\n0.420439 0.185208 0.822233 O\n0.591951 0.033336 0.278308 O\n0.908049 0.033336 0.778308 O\n0.408049 0.966664 0.721692 O\n0.091951 0.966664 0.221692 O\n0.542350 0.248439 0.020669 O\n0.957650 0.248439 0.520669 O\n0.457650 0.751561 0.979331 O\n0.042350 0.751561 0.479331 O\n0.958190 0.050320 0.270821 O\n0.541810 0.050320 0.770821 O\n0.041810 0.949680 0.729179 O\n0.458190 0.949680 0.229179 O\n0.528282 0.645154 0.638361 O\n0.971718 0.645154 0.138361 O\n0.471718 0.354846 0.361639 O\n0.028282 0.354846 0.861639 O\n0.810286 0.493680 0.782099 F\n0.689714 0.493680 0.282099 F\n0.189714 0.506320 0.217901 F\n0.310286 0.506320 0.717901 F\n0.690192 0.697566 0.804599 F\n0.809808 0.697566 0.304599 F\n0.309808 0.302434 0.195401 F\n0.190192 0.302434 0.695401 F\n0.738871 0.896977 0.417686 F\n0.761129 0.896977 0.917686 F\n0.261129 0.103023 0.582314 F\n0.238871 0.103023 0.082314 F\n0.140991 0.477562 0.990949 F\n0.359009 0.477562 0.490949 F\n0.859009 0.522438 0.009051 F\n0.640991 0.522438 0.509051 F\n0.222762 0.906966 0.400278 F\n0.277238 0.906966 0.900278 F\n0.777238 0.093034 0.599722 F\n0.722762 0.093034 0.099722 F\n",
"nsites": 68,
"nelements": 6,
"elements": [
"K",
"Zr",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-H-K-O-S-Zr",
"density": 2.670334491190051,
"density_atomic": 0.06546612739877603,
"volume": 1038.7050937928452,
"volume_molar": 9.198865121984582,
"formula_full": "K12 Zr4 H8 S4 O20 F20",
"formula_reduced": "K3ZrH2S(OF)5",
"formula_anonymous": "ABC2D3E5F5",
"energy": -414.62394169,
"energy_per_atom": -6.097410907205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.64394169,
"band_gap": 6.031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.991000Z",
"spacegroup": 14
}
]
}