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"results": [
{
"id": "mp-1195283",
"created_at": "2022-09-04T14:41:00.784611Z",
"structure_string": "Cd4 B40 H24 O76\n1.0\n7.890302 0.000000 0.000000\n0.000000 19.307928 0.000000\n-7.683023 0.000000 9.903028\nCd B H O\n4 40 24 76\ndirect\n0.918773 0.230812 0.971946 Cd\n0.918773 0.269188 0.471946 Cd\n0.081227 0.769188 0.028054 Cd\n0.081227 0.730812 0.528054 Cd\n0.515072 0.214452 0.969617 B\n0.515072 0.285548 0.469617 B\n0.484928 0.785548 0.030383 B\n0.484928 0.714452 0.530383 B\n0.795223 0.262126 0.195448 B\n0.795223 0.237874 0.695448 B\n0.204777 0.737874 0.804552 B\n0.204777 0.762126 0.304552 B\n0.434735 0.314173 0.081514 B\n0.434735 0.185827 0.581514 B\n0.565265 0.685827 0.918486 B\n0.565265 0.814173 0.418486 B\n0.221749 0.407856 0.917384 B\n0.221749 0.092144 0.417384 B\n0.778251 0.592144 0.082616 B\n0.778251 0.907856 0.582616 B\n0.163628 0.288762 0.824422 B\n0.163628 0.211238 0.324422 B\n0.836372 0.711238 0.175578 B\n0.836372 0.788762 0.675578 B\n0.333072 0.230222 0.728566 B\n0.333072 0.269778 0.228566 B\n0.666928 0.769778 0.271434 B\n0.666928 0.730222 0.771434 B\n0.007537 0.513024 0.782710 B\n0.007537 0.986976 0.282710 B\n0.992463 0.486976 0.217290 B\n0.992463 0.013024 0.717290 B\n0.481944 0.120216 0.095166 B\n0.481944 0.379784 0.595166 B\n0.518056 0.879784 0.904834 B\n0.518056 0.620216 0.404834 B\n0.470472 0.020597 0.208536 B\n0.470472 0.479403 0.708536 B\n0.529528 0.979403 0.791464 B\n0.529528 0.520597 0.291464 B\n0.689491 0.118190 0.337386 B\n0.689491 0.381810 0.837386 B\n0.310509 0.881810 0.662614 B\n0.310509 0.618190 0.162614 B\n0.861991 0.605155 0.719779 H\n0.861991 0.894845 0.219779 H\n0.138009 0.394845 0.280221 H\n0.138009 0.105155 0.780221 H\n0.786935 0.513442 0.579239 H\n0.786935 0.986558 0.079239 H\n0.213065 0.486558 0.420761 H\n0.213065 0.013442 0.920761 H\n0.458304 0.936840 0.294098 H\n0.458304 0.563160 0.794098 H\n0.541696 0.063160 0.705902 H\n0.541696 0.436840 0.205902 H\n0.899061 0.123293 0.543391 H\n0.899061 0.376707 0.043391 H\n0.100939 0.876707 0.456609 H\n0.100939 0.623293 0.956609 H\n0.976629 0.104566 0.088794 H\n0.976629 0.395434 0.588794 H\n0.023371 0.895434 0.911206 H\n0.023371 0.604566 0.411206 H\n0.841608 0.088361 0.933460 H\n0.841608 0.411639 0.433460 H\n0.158392 0.911639 0.066540 H\n0.158392 0.588361 0.566540 H\n0.736825 0.226766 0.082587 O\n0.736825 0.273234 0.582587 O\n0.263175 0.773234 0.917413 O\n0.263175 0.726766 0.417413 O\n0.380387 0.275090 0.956793 O\n0.380387 0.224910 0.456793 O\n0.619613 0.724910 0.043207 O\n0.619613 0.775090 0.543207 O\n0.511185 0.209963 0.852026 O\n0.511185 0.290037 0.352026 O\n0.488815 0.790037 0.147974 O\n0.488815 0.709963 0.647974 O\n0.997703 0.253939 0.317129 O\n0.997703 0.246061 0.817129 O\n0.002297 0.746061 0.682871 O\n0.002297 0.753939 0.182871 O\n0.659657 0.306466 0.194555 O\n0.659657 0.193534 0.694555 O\n0.340343 0.693534 0.805445 O\n0.340343 0.806466 0.305445 O\n0.294499 0.282969 0.108675 O\n0.294499 0.217031 0.608675 O\n0.705501 0.717031 0.891325 O\n0.705501 0.782969 0.391325 O\n0.384212 0.387743 0.047637 O\n0.384212 0.112257 0.547637 O\n0.615788 0.612257 0.952363 O\n0.615788 0.887743 0.452363 O\n0.118550 0.362200 0.812109 O\n0.118550 0.137800 0.312109 O\n0.881450 0.637800 0.187891 O\n0.881450 0.862200 0.687891 O\n0.169272 0.265936 0.714855 O\n0.169272 0.234064 0.214855 O\n0.830728 0.734064 0.285145 O\n0.830728 0.765936 0.785145 O\n0.162244 0.477168 0.896537 O\n0.162244 0.022832 0.396537 O\n0.837756 0.522832 0.103463 O\n0.837756 0.977168 0.603463 O\n0.973845 0.581102 0.803796 O\n0.973845 0.918898 0.303796 O\n0.026155 0.418898 0.196204 O\n0.026155 0.081102 0.696204 O\n0.891230 0.483707 0.656667 O\n0.891230 0.016293 0.156667 O\n0.108770 0.516293 0.343333 O\n0.108770 0.983707 0.843333 O\n0.425987 0.149183 0.980286 O\n0.425987 0.350817 0.480286 O\n0.574013 0.850817 0.019714 O\n0.574013 0.649183 0.519714 O\n0.610818 0.153990 0.220077 O\n0.610818 0.346010 0.720077 O\n0.389182 0.846010 0.779923 O\n0.389182 0.653990 0.279923 O\n0.408182 0.053217 0.090301 O\n0.408182 0.446783 0.590301 O\n0.591818 0.946783 0.909699 O\n0.591818 0.553217 0.409699 O\n0.385433 0.958376 0.203036 O\n0.385433 0.541624 0.703036 O\n0.614567 0.041624 0.796964 O\n0.614567 0.458376 0.296964 O\n0.621373 0.052090 0.332203 O\n0.621373 0.447910 0.832203 O\n0.378627 0.947910 0.667797 O\n0.378627 0.552090 0.167797 O\n0.835842 0.150702 0.458619 O\n0.835842 0.349298 0.958619 O\n0.164158 0.849298 0.541381 O\n0.164158 0.650702 0.041381 O\n0.965301 0.115903 0.008231 O\n0.965301 0.384097 0.508231 O\n0.034699 0.884097 0.991769 O\n0.034699 0.615903 0.491769 O\n",
"nsites": 144,
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"elements": [
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],
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"density": 2.335845051278736,
"density_atomic": 0.0954476386185214,
"volume": 1508.6805926705988,
"volume_molar": 6.309365896487896,
"formula_full": "Cd4 B40 H24 O76",
"formula_reduced": "CdB10H6O19",
"formula_anonymous": "AB6C10D19",
"energy": -1071.46011397,
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"updated_at": "2021-11-28T01:35:09.886000Z",
"spacegroup": 14
},
{
"id": "mp-755897",
"created_at": "2022-09-04T14:41:01.206982Z",
"structure_string": "Co6 O2 F10\n1.0\n3.424537 4.535264 0.000000\n-3.424537 4.535264 0.000000\n0.000000 2.690850 6.867944\nCo O F\n6 2 10\ndirect\n0.336582 0.336582 0.167282 Co\n0.309311 0.309311 0.659502 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.663418 0.663418 0.832718 Co\n0.690689 0.690689 0.340498 Co\n0.898456 0.898456 0.303956 O\n0.101544 0.101544 0.696044 O\n0.631438 0.026907 0.664275 F\n0.302298 0.697702 0.000000 F\n0.238812 0.238812 0.958383 F\n0.554683 0.554683 0.631678 F\n0.445317 0.445317 0.368322 F\n0.761188 0.761188 0.041617 F\n0.026907 0.631438 0.664275 F\n0.697702 0.302298 0.000000 F\n0.368562 0.973093 0.335725 F\n0.973093 0.368562 0.335725 F\n",
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"elements": [
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"density": 4.48017652783786,
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"formula_full": "Co6 O2 F10",
"formula_reduced": "Co3OF5",
"formula_anonymous": "AB3C5",
"energy": -108.78113784,
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"updated_at": "2021-11-28T01:35:11.744000Z",
"spacegroup": 12
},
{
"id": "mp-1404518",
"created_at": "2022-09-04T14:40:56.144832Z",
"structure_string": "Mg8 Si6\n1.0\n6.424153 0.000000 0.000000\n-1.362455 6.489612 0.000000\n-1.288074 -3.355232 6.675724\nMg Si\n8 6\ndirect\n0.514608 0.375579 0.455359 Mg\n0.077112 0.014304 0.141492 Mg\n0.196233 0.587426 0.010692 Mg\n0.486877 0.808706 0.515885 Mg\n0.950431 0.111111 0.475855 Mg\n0.574720 0.940803 0.103917 Mg\n0.719518 0.593365 0.017825 Mg\n0.257786 0.332784 0.767667 Mg\n0.884472 0.708667 0.432103 Si\n0.830405 0.474918 0.759669 Si\n0.384451 0.940897 0.749999 Si\n0.465680 0.232137 0.183084 Si\n0.121853 0.551350 0.349223 Si\n0.785814 0.077965 0.787239 Si\n",
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"elements": [
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"density": 2.165541481473815,
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"formula_full": "Mg8 Si6",
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"energy": -27.07803854,
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"spacegroup": 1
},
{
"id": "mp-27936",
"created_at": "2022-09-04T14:40:56.147352Z",
"structure_string": "Na8 Sb4 F20\n1.0\n5.556172 0.000000 0.000000\n0.000000 8.240077 0.000000\n0.000000 0.000000 11.418025\nNa Sb F\n8 4 20\ndirect\n0.429812 0.856278 0.435131 Na\n0.929812 0.643722 0.564869 Na\n0.570188 0.356278 0.064869 Na\n0.070188 0.143722 0.935131 Na\n0.010859 0.602454 0.239345 Na\n0.510859 0.897546 0.760655 Na\n0.989141 0.102454 0.260655 Na\n0.489141 0.397546 0.739345 Na\n0.497746 0.424621 0.384242 Sb\n0.997746 0.075379 0.615758 Sb\n0.502254 0.924621 0.115758 Sb\n0.002254 0.575379 0.884242 Sb\n0.272157 0.398563 0.927612 F\n0.772157 0.101437 0.072388 F\n0.727843 0.898563 0.572388 F\n0.227843 0.601437 0.427612 F\n0.110102 0.508576 0.715010 F\n0.610102 0.991424 0.284990 F\n0.889898 0.008576 0.784990 F\n0.389898 0.491424 0.215010 F\n0.855095 0.554904 0.056157 F\n0.355095 0.945096 0.943843 F\n0.144905 0.054904 0.443843 F\n0.644905 0.445096 0.556157 F\n0.822681 0.354185 0.301515 F\n0.322681 0.145815 0.698485 F\n0.177319 0.854185 0.198485 F\n0.677319 0.645815 0.801515 F\n0.681991 0.635972 0.374210 F\n0.181991 0.864028 0.625790 F\n0.318009 0.135972 0.125790 F\n0.818009 0.364028 0.874210 F\n",
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"volume": 522.7546939138036,
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"formula_full": "Na8 Sb4 F20",
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"spacegroup": 19
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{
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"created_at": "2022-09-04T14:40:56.167175Z",
"structure_string": "Ta16 Co8 N4\n1.0\n0.000000 5.793682 5.793682\n5.793682 0.000000 5.793682\n5.793682 5.793682 0.000000\nTa Co N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.812658 0.812658 0.187342 Ta\n0.187342 0.187342 0.812658 Ta\n0.812658 0.187342 0.812658 Ta\n0.187342 0.812658 0.187342 Ta\n0.187342 0.812658 0.812658 Ta\n0.812658 0.187342 0.187342 Ta\n0.437342 0.437342 0.062658 Ta\n0.062658 0.062658 0.437342 Ta\n0.437342 0.062658 0.437342 Ta\n0.062658 0.437342 0.062658 Ta\n0.062658 0.437342 0.437342 Ta\n0.437342 0.062658 0.062658 Ta\n0.741069 0.419644 0.419644 Co\n0.419644 0.741069 0.419644 Co\n0.419644 0.419644 0.741069 Co\n0.419644 0.419644 0.419644 Co\n0.508931 0.830356 0.830356 Co\n0.830356 0.508931 0.830356 Co\n0.830356 0.830356 0.508931 Co\n0.830356 0.830356 0.830356 Co\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
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"formula_full": "Ta16 Co8 N4",
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"energy": -297.0285955,
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{
"id": "mp-771024",
"created_at": "2022-09-04T14:40:56.168820Z",
"structure_string": "Li3 Ti1 Mn4 O8\n1.0\n0.002545 3.216757 -5.260109\n1.775517 -2.687592 -5.260824\n-5.286630 1.639181 -2.609267\nLi Ti Mn O\n3 1 4 8\ndirect\n0.000003 0.000003 0.500002 Li\n0.500004 0.000005 0.499999 Li\n0.500000 0.500007 0.500000 Li\n0.499988 0.500007 0.000023 Ti\n0.999929 0.500007 0.500011 Mn\n0.999998 0.999990 0.000013 Mn\n0.500009 0.000002 0.000005 Mn\n0.000056 0.499946 0.999939 Mn\n0.495018 0.271986 0.776581 O\n0.969394 0.260911 0.760150 O\n0.500483 0.729919 0.760366 O\n0.986710 0.750651 0.764530 O\n0.013288 0.249356 0.235476 O\n0.499511 0.270099 0.239639 O\n0.030613 0.739090 0.239848 O\n0.504993 0.728021 0.223418 O\n",
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"formula_full": "Li3 Ti1 Mn4 O8",
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"energy": -127.26770821,
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{
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"structure_string": "Li3 Mn1 Co1 Ni1 O6\n1.0\n4.427119 2.520303 0.000000\n-4.427119 2.520303 0.000000\n0.000000 1.654126 4.844998\nLi Mn Co Ni O\n3 1 1 1 6\ndirect\n0.166526 0.833474 0.500000 Li\n0.499573 0.500427 0.500000 Li\n0.834342 0.165658 0.500000 Li\n0.333938 0.666062 0.000000 Mn\n0.664694 0.335306 0.000000 Co\n0.999916 0.000084 0.000000 Ni\n0.264980 0.280336 0.230880 O\n0.570922 0.910199 0.225834 O\n0.932693 0.577050 0.225519 O\n0.089801 0.429078 0.774166 O\n0.422950 0.067307 0.774481 O\n0.719664 0.735020 0.769120 O\n",
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"formula_full": "Li3 Mn1 Co1 Ni1 O6",
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{
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"structure_string": "Zr4 V6 Si2\n1.0\n2.564836 -4.442427 0.000000\n2.564836 4.442427 0.000000\n0.000000 0.000000 8.662829\nZr V Si\n4 6 2\ndirect\n0.333333 0.666667 0.441760 Zr\n0.666667 0.333333 0.558240 Zr\n0.666667 0.333333 0.941760 Zr\n0.333333 0.666667 0.058240 Zr\n0.825867 0.174133 0.250000 V\n0.825867 0.651733 0.250000 V\n0.348267 0.174133 0.250000 V\n0.174133 0.825867 0.750000 V\n0.174133 0.348267 0.750000 V\n0.651733 0.825867 0.750000 V\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
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