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{
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"results": [
{
"id": "mp-1220928",
"created_at": "2022-09-04T14:47:04.557926Z",
"structure_string": "Rb4 Mo12 H4 Cl28 O2\n1.0\n8.286399 10.417291 0.000000\n-8.286399 10.417291 0.000000\n0.000000 4.446414 9.221384\nRb Mo H Cl O\n4 12 4 28 2\ndirect\n0.552408 0.446452 0.752317 Rb\n0.446452 0.552408 0.252317 Rb\n0.043616 0.957454 0.026013 Rb\n0.957454 0.043616 0.526013 Rb\n0.525323 0.083484 0.657191 Mo\n0.083484 0.525323 0.157191 Mo\n0.472173 0.830263 0.700071 Mo\n0.830263 0.472173 0.200071 Mo\n0.531660 0.162928 0.295554 Mo\n0.162928 0.531660 0.795554 Mo\n0.311152 0.058822 0.565067 Mo\n0.058822 0.311152 0.065067 Mo\n0.689111 0.935546 0.434097 Mo\n0.935546 0.689111 0.934097 Mo\n0.475466 0.911804 0.340962 Mo\n0.911804 0.475466 0.840962 Mo\n0.173861 0.745602 0.245234 H\n0.745602 0.173861 0.745234 H\n0.250417 0.832276 0.200051 H\n0.832276 0.250417 0.700051 H\n0.464687 0.658999 0.893048 Cl\n0.658999 0.464687 0.393048 Cl\n0.370530 0.217041 0.591459 Cl\n0.217041 0.370530 0.091459 Cl\n0.293202 0.887234 0.524958 Cl\n0.887234 0.293202 0.024958 Cl\n0.885356 0.898157 0.365124 Cl\n0.898157 0.885356 0.865124 Cl\n0.653454 0.182973 0.426987 Cl\n0.182973 0.653454 0.926987 Cl\n0.447499 0.821328 0.190143 Cl\n0.821328 0.447499 0.690143 Cl\n0.400610 0.098768 0.221009 Cl\n0.098768 0.400610 0.721009 Cl\n0.555090 0.171621 0.810072 Cl\n0.171621 0.555090 0.310072 Cl\n0.557603 0.743402 0.495557 Cl\n0.743402 0.557603 0.995557 Cl\n0.674209 0.931293 0.690229 Cl\n0.931293 0.674209 0.190229 Cl\n0.542593 0.339975 0.113578 Cl\n0.339975 0.542593 0.613578 Cl\n0.392204 0.962525 0.850031 Cl\n0.962525 0.392204 0.350031 Cl\n0.662754 0.955755 0.191834 Cl\n0.955755 0.662754 0.691834 Cl\n0.118050 0.105293 0.668130 Cl\n0.105293 0.118050 0.168130 Cl\n0.180777 0.822203 0.197485 O\n0.822203 0.180777 0.697485 O\n",
"nsites": 50,
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"elements": [
"Rb",
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mo-O-Rb",
"density": 2.6304153014758835,
"density_atomic": 0.031406769264791926,
"volume": 1592.0134789556892,
"volume_molar": 19.174658524176916,
"formula_full": "Rb4 Mo12 H4 Cl28 O2",
"formula_reduced": "Rb2Mo6H2Cl14O",
"formula_anonymous": "AB2C2D6E14",
"energy": -258.87978042000003,
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"band_gap": 1.5570000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.277000Z",
"spacegroup": 9
},
{
"id": "mp-1228865",
"created_at": "2022-09-04T14:47:00.995673Z",
"structure_string": "Ba10 Ce1 Bi9 O30\n1.0\n-6.277845 -6.235068 0.010289\n9.426092 -3.130148 4.396159\n-6.292672 0.008010 8.838332\nBa Ce Bi O\n10 1 9 30\ndirect\n0.645746 0.699903 0.897562 Ba\n0.248315 0.501688 0.498728 Ba\n0.453232 0.103228 0.696012 Ba\n0.847593 0.304232 0.099872 Ba\n0.048992 0.901210 0.300209 Ba\n0.354254 0.300097 0.102438 Ba\n0.951008 0.098790 0.699791 Ba\n0.152407 0.695768 0.900128 Ba\n0.546768 0.896772 0.303988 Ba\n0.751685 0.498312 0.501272 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Bi\n0.099366 0.799723 0.601345 Bi\n0.299690 0.399020 0.799558 Bi\n0.700310 0.600980 0.200442 Bi\n0.900634 0.200277 0.398655 Bi\n0.200235 0.600990 0.200423 Bi\n0.400874 0.200338 0.399036 Bi\n0.599126 0.799662 0.600964 Bi\n0.799765 0.399010 0.799577 Bi\n0.359356 0.789237 0.069468 O\n0.959618 0.590057 0.669536 O\n0.157901 0.187204 0.869908 O\n0.559851 0.389726 0.268210 O\n0.759765 0.990380 0.467319 O\n0.242450 0.013768 0.028833 O\n0.847484 0.813112 0.629354 O\n0.047781 0.412856 0.828727 O\n0.448179 0.614011 0.229400 O\n0.648379 0.213979 0.428437 O\n0.640644 0.210763 0.930532 O\n0.240235 0.009620 0.532681 O\n0.440149 0.610274 0.731790 O\n0.842099 0.812796 0.130092 O\n0.040382 0.409943 0.330464 O\n0.757550 0.986232 0.971167 O\n0.351621 0.786021 0.571563 O\n0.551821 0.385989 0.770600 O\n0.952219 0.587144 0.171273 O\n0.152516 0.186888 0.370646 O\n0.736539 0.530645 0.992103 O\n0.936135 0.127834 0.188213 O\n0.136027 0.729226 0.390923 O\n0.333968 0.328255 0.592139 O\n0.535666 0.928354 0.790533 O\n0.666032 0.671745 0.407861 O\n0.863973 0.270774 0.609077 O\n0.063865 0.872166 0.811787 O\n0.263461 0.469355 0.007897 O\n0.464334 0.071646 0.209467 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ce-O",
"density": 7.431855882637052,
"density_atomic": 0.05776131754653148,
"volume": 865.631223867442,
"volume_molar": 10.425906152761616,
"formula_full": "Ba10 Ce1 Bi9 O30",
"formula_reduced": "Ba10Ce(Bi3O10)3",
"formula_anonymous": "AB9C10D30",
"energy": -327.079363,
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"updated_at": "2021-11-28T01:37:49.805000Z",
"spacegroup": 2
},
{
"id": "mp-1197752",
"created_at": "2022-09-04T14:47:01.942018Z",
"structure_string": "Cs6 Re12 Se16 Cl12 O4\n1.0\n13.379001 0.000000 0.000000\n0.000000 10.050131 0.000000\n0.000000 5.243483 10.833503\nCs Re Se Cl O\n6 12 16 12 4\ndirect\n0.727072 0.964605 0.089498 Cs\n0.772928 0.964605 0.589498 Cs\n0.272928 0.035395 0.910502 Cs\n0.227072 0.035395 0.410502 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.624274 0.603907 0.960397 Re\n0.875726 0.603907 0.460397 Re\n0.375726 0.396093 0.039603 Re\n0.124274 0.396093 0.539603 Re\n0.558785 0.348887 0.136641 Re\n0.941215 0.348887 0.636641 Re\n0.441215 0.651113 0.863359 Re\n0.058785 0.651113 0.363359 Re\n0.535080 0.402710 0.905909 Re\n0.964920 0.402710 0.405909 Re\n0.464920 0.597290 0.094091 Re\n0.035080 0.597290 0.594091 Re\n0.710736 0.365547 0.999758 Se\n0.789264 0.365547 0.499758 Se\n0.289264 0.634453 0.000242 Se\n0.210736 0.634453 0.500242 Se\n0.530812 0.837861 0.919273 Se\n0.969188 0.837861 0.419273 Se\n0.469188 0.162139 0.080727 Se\n0.030812 0.162139 0.580727 Se\n0.641422 0.543914 0.187133 Se\n0.858578 0.543914 0.687133 Se\n0.358578 0.456086 0.812867 Se\n0.141422 0.456086 0.312867 Se\n0.593645 0.650089 0.738003 Se\n0.906355 0.650089 0.238003 Se\n0.406355 0.349911 0.261997 Se\n0.093645 0.349911 0.761997 Se\n0.783136 0.739189 0.912479 Cl\n0.716864 0.739189 0.412479 Cl\n0.216864 0.260811 0.087521 Cl\n0.283136 0.260811 0.587521 Cl\n0.632289 0.144363 0.312360 Cl\n0.867711 0.144363 0.812360 Cl\n0.367711 0.855637 0.687640 Cl\n0.132289 0.855637 0.187640 Cl\n0.581785 0.262207 0.792454 Cl\n0.918215 0.262207 0.292454 Cl\n0.418215 0.737793 0.207546 Cl\n0.081785 0.737793 0.707546 Cl\n0.936008 0.125475 0.066365 O\n0.563992 0.125475 0.566365 O\n0.063992 0.874525 0.933635 O\n0.436008 0.874525 0.433635 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Cs",
"Re",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Re-Se",
"density": 5.454317681036053,
"density_atomic": 0.03432461601494126,
"volume": 1456.680534408174,
"volume_molar": 17.544670441116093,
"formula_full": "Cs6 Re12 Se16 Cl12 O4",
"formula_reduced": "Cs3Re6Se8(Cl3O)2",
"formula_anonymous": "A2B3C6D6E8",
"energy": -301.71560131,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:48.609000Z",
"spacegroup": 14
},
{
"id": "mp-558443",
"created_at": "2022-09-04T14:47:02.138741Z",
"structure_string": "Na8 U2 Mo8 O32\n1.0\n-5.727722 5.727722 6.031446\n5.727722 -5.727722 6.031446\n5.727722 5.727722 -6.031446\nNa U Mo O\n8 2 8 32\ndirect\n0.057404 0.164668 0.661141 Na\n0.503528 0.396264 0.338859 Na\n0.246472 0.853736 0.161141 Na\n0.835332 0.496472 0.892736 Na\n0.146264 0.307404 0.392736 Na\n0.603736 0.942596 0.107264 Na\n0.914668 0.753528 0.607264 Na\n0.692596 0.085332 0.838859 Na\n0.500000 0.500000 0.000000 U\n0.250000 0.750000 0.500000 U\n0.155078 0.424723 0.089887 Mo\n0.815191 0.405078 0.230355 Mo\n0.174723 0.584836 0.769645 Mo\n0.415164 0.184809 0.589887 Mo\n0.575277 0.665164 0.730355 Mo\n0.934809 0.844922 0.269645 Mo\n0.334836 0.065191 0.910113 Mo\n0.594922 0.825277 0.410113 Mo\n0.727621 0.192226 0.120094 O\n0.455894 0.283244 0.051637 O\n0.231607 0.404258 0.948363 O\n0.677868 0.642473 0.620094 O\n0.226643 0.638137 0.240052 O\n0.736592 0.476643 0.088506 O\n0.672381 0.868039 0.888636 O\n0.398085 0.986592 0.759948 O\n0.072132 0.607527 0.879906 O\n0.022379 0.057774 0.379906 O\n0.807774 0.927868 0.535395 O\n0.077619 0.381961 0.611364 O\n0.392473 0.272379 0.464605 O\n0.523357 0.611863 0.259948 O\n0.131961 0.020597 0.804342 O\n0.618039 0.229403 0.695658 O\n0.357527 0.977621 0.035395 O\n0.154258 0.705894 0.672650 O\n0.979403 0.783745 0.111364 O\n0.533745 0.922381 0.304342 O\n0.013408 0.773357 0.411494 O\n0.388137 0.648085 0.911494 O\n0.361863 0.601915 0.588506 O\n0.518393 0.845742 0.551637 O\n0.595742 0.544106 0.827350 O\n0.216255 0.327619 0.195658 O\n0.351915 0.263408 0.740052 O\n0.770597 0.466255 0.388636 O\n0.033244 0.481607 0.327350 O\n0.942226 0.322132 0.964605 O\n0.294106 0.966756 0.448363 O\n0.716756 0.768393 0.172650 O\n",
"nsites": 50,
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"elements": [
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"U",
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],
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"density": 4.069006499014638,
"density_atomic": 0.06317201171045526,
"volume": 791.4897538671349,
"volume_molar": 9.532925415771281,
"formula_full": "Na8 U2 Mo8 O32",
"formula_reduced": "Na4U(MoO4)4",
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"energy": -393.34184125,
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"updated_at": "2021-11-28T01:37:47.266000Z",
"spacegroup": 88
},
{
"id": "mp-768003",
"created_at": "2022-09-04T14:47:02.893166Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.617766 0.000000 0.000000\n0.000000 9.073570 0.000000\n0.000000 0.138506 10.589597\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.078505 0.380882 Na\n0.006509 0.255801 0.631458 Na\n0.493491 0.255801 0.631458 Na\n0.999376 0.237580 0.113817 Na\n0.500624 0.237580 0.113817 Na\n0.499376 0.762420 0.886183 Na\n0.000624 0.762420 0.886183 Na\n0.506509 0.744199 0.368542 Na\n0.993491 0.744199 0.368542 Na\n0.750000 0.921495 0.619118 Na\n0.750000 0.358027 0.889311 Mn\n0.750000 0.355104 0.388058 Mn\n0.250000 0.644896 0.611942 Mn\n0.250000 0.641973 0.110689 Mn\n0.250000 0.423926 0.851533 P\n0.250000 0.419502 0.349932 P\n0.750000 0.580498 0.650068 P\n0.750000 0.576074 0.148467 P\n0.750000 0.070176 0.858768 C\n0.750000 0.065865 0.370081 C\n0.250000 0.934135 0.629919 C\n0.250000 0.929824 0.141232 C\n0.250000 0.075473 0.625229 O\n0.250000 0.070109 0.145505 O\n0.750000 0.142103 0.965920 O\n0.750000 0.137487 0.478067 O\n0.750000 0.150964 0.756031 O\n0.750000 0.144042 0.266993 O\n0.060412 0.332916 0.890696 O\n0.439588 0.332916 0.890696 O\n0.065061 0.323716 0.386548 O\n0.434939 0.323716 0.386548 O\n0.250000 0.442368 0.704402 O\n0.750000 0.429904 0.584189 O\n0.250000 0.445107 0.202056 O\n0.750000 0.422220 0.086915 O\n0.250000 0.577780 0.913085 O\n0.750000 0.554893 0.797944 O\n0.250000 0.570096 0.415811 O\n0.750000 0.557632 0.295598 O\n0.565061 0.676284 0.613452 O\n0.934939 0.676284 0.613452 O\n0.560412 0.667084 0.109304 O\n0.939588 0.667084 0.109304 O\n0.250000 0.855958 0.733007 O\n0.250000 0.849036 0.243969 O\n0.250000 0.862513 0.521933 O\n0.250000 0.857897 0.034080 O\n0.750000 0.929891 0.854495 O\n0.750000 0.924527 0.374771 O\n",
"nsites": 50,
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"elements": [
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"P",
"C",
"O"
],
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"density": 2.7931203618438913,
"density_atomic": 0.07863229851031155,
"volume": 635.8710217970188,
"volume_molar": 7.65860959693335,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.79941663,
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"updated_at": "2021-11-28T01:37:49.772000Z",
"spacegroup": 11
},
{
"id": "mp-756326",
"created_at": "2022-09-04T14:47:03.871228Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n0.477552 5.063988 0.045518\n0.079833 0.111753 12.941180\n8.429209 0.110094 0.052667\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.797893 0.121692 0.104135 Li\n0.797825 0.621732 0.104137 Li\n0.254785 0.228893 0.276262 Li\n0.254640 0.728912 0.276228 Li\n0.740976 0.242510 0.741872 Li\n0.740691 0.742577 0.741826 Li\n0.738788 0.498090 0.733587 Li\n0.738704 0.998037 0.733523 Li\n0.220331 0.376528 0.899297 Li\n0.220344 0.876615 0.899275 Li\n0.789963 0.879956 0.328531 Fe\n0.216062 0.623172 0.665660 Fe\n0.789975 0.380117 0.328579 Fe\n0.216279 0.123090 0.665591 Fe\n0.721651 0.130203 0.412813 P\n0.721499 0.630236 0.412792 P\n0.254769 0.372318 0.582754 P\n0.254687 0.872309 0.582753 P\n0.688430 0.371088 0.040743 C\n0.688520 0.871096 0.040703 C\n0.333272 0.128820 0.960999 C\n0.333179 0.628871 0.960991 C\n0.933077 0.379516 0.071907 O\n0.933128 0.879512 0.071887 O\n0.409750 0.145417 0.096937 O\n0.409682 0.645408 0.096934 O\n0.513180 0.365231 0.164568 O\n0.513228 0.865263 0.164512 O\n0.791973 0.031843 0.310044 O\n0.791943 0.531873 0.310045 O\n0.845017 0.219579 0.302930 O\n0.845021 0.719603 0.302909 O\n0.128158 0.365821 0.425667 O\n0.128085 0.865838 0.425671 O\n0.420307 0.148047 0.441454 O\n0.420149 0.648095 0.441280 O\n0.563293 0.374909 0.541996 O\n0.563241 0.874884 0.542027 O\n0.838161 0.124833 0.573955 O\n0.838078 0.624838 0.573918 O\n0.175725 0.281639 0.700064 O\n0.175531 0.781661 0.700138 O\n0.159048 0.467070 0.686373 O\n0.158991 0.967037 0.686408 O\n0.511367 0.116445 0.835169 O\n0.511345 0.616620 0.835140 O\n0.623369 0.370171 0.896653 O\n0.623453 0.870180 0.896604 O\n0.086012 0.124909 0.934772 O\n0.085956 0.624905 0.934761 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 551.6582669457127,
"volume_molar": 6.6443274699294745,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"energy": -365.58244799,
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"updated_at": "2021-11-28T01:37:55.233000Z",
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