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{
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"results": [
{
"id": "mp-541687",
"created_at": "2022-09-04T14:45:35.286273Z",
"structure_string": "K12 Ga4 Se12\n1.0\n13.192882 0.000000 0.000000\n0.000000 8.177484 0.000000\n0.000000 6.519210 8.436599\nK Ga Se\n12 4 12\ndirect\n0.909194 0.339214 0.395659 K\n0.409194 0.660786 0.104341 K\n0.090806 0.660786 0.604341 K\n0.590806 0.339214 0.895659 K\n0.189772 0.131444 0.583314 K\n0.689772 0.868556 0.916686 K\n0.810228 0.868556 0.416686 K\n0.310228 0.131444 0.083314 K\n0.622879 0.375171 0.474199 K\n0.122879 0.624829 0.025801 K\n0.377121 0.624829 0.525801 K\n0.877121 0.375171 0.974199 K\n0.938893 0.066562 0.835165 Ga\n0.438893 0.933438 0.664835 Ga\n0.061107 0.933438 0.164835 Ga\n0.561107 0.066562 0.335165 Ga\n0.391351 0.159498 0.375315 Se\n0.891351 0.840502 0.124685 Se\n0.608649 0.840502 0.624685 Se\n0.108649 0.159498 0.875315 Se\n0.679550 0.351203 0.186985 Se\n0.179550 0.648797 0.313015 Se\n0.320450 0.648797 0.813015 Se\n0.820450 0.351203 0.686985 Se\n0.548035 0.871739 0.234869 Se\n0.048035 0.128261 0.265131 Se\n0.451965 0.128261 0.765131 Se\n0.951965 0.871739 0.734869 Se\n",
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"volume": 910.1789521358389,
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"formula_full": "K12 Ga4 Se12",
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"spacegroup": 14
},
{
"id": "mp-8966",
"created_at": "2022-09-04T14:45:35.405276Z",
"structure_string": "K4 Sn4 Se10\n1.0\n4.227438 5.911431 0.000000\n-4.227438 5.911431 0.000000\n0.000000 3.721486 11.503681\nK Sn Se\n4 4 10\ndirect\n0.440041 0.095424 0.319184 K\n0.904576 0.559959 0.180816 K\n0.559959 0.904576 0.680816 K\n0.095424 0.440041 0.819184 K\n0.246712 0.945067 0.057525 Sn\n0.945067 0.246712 0.557525 Sn\n0.753288 0.054933 0.942475 Sn\n0.054933 0.753288 0.442475 Sn\n0.684393 0.315607 0.750000 Se\n0.315607 0.684393 0.250000 Se\n0.257240 0.355360 0.535711 Se\n0.121628 0.848121 0.620297 Se\n0.644640 0.742760 0.964289 Se\n0.742760 0.644640 0.464289 Se\n0.355360 0.257240 0.035711 Se\n0.878372 0.151879 0.379703 Se\n0.848121 0.121628 0.120297 Se\n0.151879 0.878372 0.879703 Se\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "K-Se-Sn",
"density": 4.103510004345609,
"density_atomic": 0.0313065930304833,
"volume": 574.9587629185124,
"volume_molar": 19.23601445272639,
"formula_full": "K4 Sn4 Se10",
"formula_reduced": "K2Sn2Se5",
"formula_anonymous": "A2B2C5",
"energy": -73.21275203000002,
"energy_per_atom": -4.067375112777778,
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"updated_at": "2021-11-28T01:37:03.694000Z",
"spacegroup": 15
},
{
"id": "mp-1102937",
"created_at": "2022-09-04T14:45:35.740015Z",
"structure_string": "Br4 N4 O4\n1.0\n6.261619 0.000000 0.000000\n0.000000 6.492868 0.000000\n0.000000 4.509926 6.552400\nBr N O\n4 4 4\ndirect\n0.629520 0.819263 0.911985 Br\n0.129520 0.180737 0.588015 Br\n0.370480 0.180737 0.088015 Br\n0.870480 0.819263 0.411985 Br\n0.173196 0.767155 0.646324 N\n0.673196 0.232845 0.853676 N\n0.826804 0.232845 0.353676 N\n0.326804 0.767155 0.146324 N\n0.336162 0.743213 0.594644 O\n0.836162 0.256787 0.905356 O\n0.663838 0.256787 0.405356 O\n0.163838 0.743213 0.094644 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Br-N-O",
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"density_atomic": 0.04504614516261391,
"volume": 266.39349397558243,
"volume_molar": 13.368825985576409,
"formula_full": "Br4 N4 O4",
"formula_reduced": "BrNO",
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"energy": -63.28177375,
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"spacegroup": 14
},
{
"id": "mp-1079743",
"created_at": "2022-09-04T14:45:35.862463Z",
"structure_string": "Sm3 Mg3 Pd3\n1.0\n3.807886 -6.595452 0.000000\n3.807886 6.595452 0.000000\n0.000000 0.000000 4.058714\nSm Mg Pd\n3 3 3\ndirect\n0.414810 0.000000 0.500000 Sm\n0.000000 0.414810 0.500000 Sm\n0.585190 0.585190 0.500000 Sm\n0.758957 0.000000 0.000000 Mg\n0.000000 0.758957 0.000000 Mg\n0.241043 0.241043 0.000000 Mg\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"elements": [
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"density": 6.868486914295406,
"density_atomic": 0.044146427259084436,
"volume": 203.86700711206439,
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"formula_full": "Sm3 Mg3 Pd3",
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"updated_at": "2021-11-28T01:37:07.533000Z",
"spacegroup": 189
},
{
"id": "mp-1182481",
"created_at": "2022-09-04T14:45:35.922908Z",
"structure_string": "Cu8 W4 O16\n1.0\n5.768735 0.052899 0.104483\n-1.258579 7.517914 -3.668745\n1.347791 -0.500107 9.559925\nCu W O\n8 4 16\ndirect\n0.020832 0.111282 0.374529 Cu\n0.649146 0.179040 0.845006 Cu\n0.350853 0.820960 0.154994 Cu\n0.492760 0.870637 0.849211 Cu\n0.979168 0.888718 0.625471 Cu\n0.329770 0.452860 0.841792 Cu\n0.507240 0.129363 0.150789 Cu\n0.670230 0.547140 0.158208 Cu\n0.279610 0.506838 0.414451 W\n0.720390 0.493163 0.585549 W\n0.075648 0.203178 0.006278 W\n0.924352 0.796822 0.993722 W\n0.451349 0.647703 0.600934 O\n0.602693 0.368140 0.690149 O\n0.919306 0.407765 0.110768 O\n0.548651 0.352297 0.399066 O\n0.397307 0.631860 0.309851 O\n0.230910 0.272554 0.211319 O\n0.817269 0.056537 0.076832 O\n0.368259 0.285562 0.930950 O\n0.959168 0.119107 0.798943 O\n0.080694 0.592235 0.889232 O\n0.990089 0.637480 0.493355 O\n0.769090 0.727446 0.788681 O\n0.182731 0.943463 0.923168 O\n0.631741 0.714438 0.069050 O\n0.040832 0.880893 0.201057 O\n0.009911 0.362520 0.506645 O\n",
"nsites": 28,
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"elements": [
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"W",
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],
"chemical_system": "Cu-O-W",
"density": 6.173367995565631,
"density_atomic": 0.06940989383552532,
"volume": 403.40070345517603,
"volume_molar": 8.676199353178886,
"formula_full": "Cu8 W4 O16",
"formula_reduced": "Cu2WO4",
"formula_anonymous": "AB2C4",
"energy": -202.80034713,
"energy_per_atom": -7.242869540357143,
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"updated_at": "2021-11-28T01:37:10.842000Z",
"spacegroup": 2
},
{
"id": "mp-1209245",
"created_at": "2022-09-04T14:45:36.010294Z",
"structure_string": "Rb2 Dy2 Mo4 O16\n1.0\n5.252501 5.402075 0.000000\n-5.252501 5.402075 0.000000\n0.000000 5.095449 5.861318\nRb Dy Mo O\n2 2 4 16\ndirect\n0.199023 0.800977 0.750000 Rb\n0.800977 0.199023 0.250000 Rb\n0.770826 0.229174 0.750000 Dy\n0.229174 0.770826 0.250000 Dy\n0.695503 0.696220 0.762895 Mo\n0.304497 0.303780 0.237105 Mo\n0.303780 0.304497 0.737105 Mo\n0.696220 0.695503 0.262895 Mo\n0.614943 0.765326 0.561288 O\n0.385057 0.234674 0.438712 O\n0.234674 0.385057 0.938712 O\n0.765326 0.614943 0.061288 O\n0.383111 0.067548 0.875544 O\n0.616889 0.932452 0.124456 O\n0.932452 0.616889 0.624456 O\n0.067548 0.383111 0.375544 O\n0.585137 0.367256 0.969833 O\n0.414863 0.632744 0.030167 O\n0.632744 0.414863 0.530167 O\n0.367256 0.585137 0.469833 O\n0.792774 0.952884 0.691970 O\n0.207226 0.047116 0.308030 O\n0.047116 0.207226 0.808030 O\n0.952884 0.792774 0.191970 O\n",
"nsites": 24,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Dy-Mo-O-Rb",
"density": 5.669638077150203,
"density_atomic": 0.07215380005526911,
"volume": 332.6228137896581,
"volume_molar": 8.346255852619127,
"formula_full": "Rb2 Dy2 Mo4 O16",
"formula_reduced": "RbDy(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.32508468,
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"updated_at": "2021-11-28T01:37:08.066000Z",
"spacegroup": 15
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{
"id": "mp-1523148",
"created_at": "2022-09-04T14:45:36.441868Z",
"structure_string": "Ba2 La1 Sb1 O6\n1.0\n-0.000000 -4.367762 -4.367762\n4.367762 0.000000 -4.367762\n4.367762 -4.367762 -0.000000\nBa La Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.730835 0.269165 0.269165 O\n0.269165 0.730835 0.730835 O\n0.730835 0.269165 0.730835 O\n0.269165 0.730835 0.269165 O\n0.730835 0.730835 0.269165 O\n0.269165 0.269165 0.730835 O\n",
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"formula_full": "Ba2 La1 Sb1 O6",
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{
"id": "mp-776608",
"created_at": "2022-09-04T14:45:36.455229Z",
"structure_string": "Ca2 Ti6 N2 O11\n1.0\n1.877279 7.520121 0.000000\n-1.877279 7.520121 0.000000\n0.000000 1.580348 9.369414\nCa Ti N O\n2 6 2 11\ndirect\n0.537761 0.537761 0.189925 Ca\n0.451921 0.451921 0.737326 Ca\n0.117760 0.117760 0.912291 Ti\n0.172215 0.172215 0.569830 Ti\n0.231985 0.231985 0.244524 Ti\n0.764455 0.764455 0.776341 Ti\n0.848694 0.848694 0.437730 Ti\n0.882717 0.882717 0.076800 Ti\n0.655716 0.655716 0.902024 N\n0.004199 0.004199 0.015744 N\n0.071566 0.071566 0.714702 O\n0.131111 0.131111 0.401978 O\n0.159491 0.159491 0.114482 O\n0.708396 0.708396 0.583025 O\n0.764151 0.764151 0.250578 O\n0.257892 0.257892 0.742981 O\n0.305704 0.305704 0.432224 O\n0.359700 0.359700 0.117468 O\n0.857957 0.857957 0.887275 O\n0.894473 0.894473 0.603109 O\n0.943884 0.943884 0.295517 O\n",
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{
"id": "mp-11288",
"created_at": "2022-09-04T14:45:36.841214Z",
"structure_string": "Ca6 Hg4\n1.0\n8.676610 0.000000 0.000000\n0.000000 8.676610 0.000000\n0.000000 0.000000 4.121407\nCa Hg\n6 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.653908 0.153908 0.500000 Ca\n0.153908 0.346092 0.500000 Ca\n0.846092 0.653908 0.500000 Ca\n0.346092 0.846092 0.500000 Ca\n0.855608 0.355608 0.000000 Hg\n0.355608 0.144392 0.000000 Hg\n0.644392 0.855608 0.000000 Hg\n0.144392 0.644392 0.000000 Hg\n",
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{
"id": "mp-13997",
"created_at": "2022-09-04T14:45:35.300359Z",
"structure_string": "Rb10 Al10 F40\n1.0\n-5.938500 5.938500 6.393003\n5.938500 -5.938500 6.393003\n5.938500 5.938500 -6.393003\nRb Al F\n10 10 40\ndirect\n0.029772 0.846546 0.500000 Rb\n0.346546 0.529772 0.500000 Rb\n0.153454 0.653454 0.183226 Rb\n0.470228 0.970228 0.816774 Rb\n0.846546 0.346546 0.816774 Rb\n0.653454 0.470228 0.500000 Rb\n0.970228 0.153454 0.500000 Rb\n0.529772 0.029772 0.183226 Rb\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.576564 0.707537 0.284101 Al\n0.423436 0.292463 0.715899 Al\n0.292463 0.576564 0.869027 Al\n0.707537 0.423436 0.130973 Al\n0.923436 0.207537 0.130973 Al\n0.792463 0.923436 0.715899 Al\n0.207537 0.076564 0.284101 Al\n0.076564 0.792463 0.869027 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.138453 0.638453 0.500000 F\n0.361547 0.861547 0.500000 F\n0.861547 0.361547 0.500000 F\n0.638453 0.138453 0.500000 F\n0.781414 0.281414 0.062827 F\n0.718586 0.781414 0.500000 F\n0.281414 0.218586 0.500000 F\n0.218586 0.718586 0.937173 F\n0.152212 0.440314 0.870717 F\n0.569597 0.281495 0.129283 F\n0.559686 0.430403 0.711898 F\n0.718505 0.847788 0.288102 F\n0.069597 0.940314 0.288102 F\n0.059686 0.347788 0.129283 F\n0.930403 0.059686 0.711898 F\n0.218505 0.930403 0.870717 F\n0.847788 0.559686 0.129283 F\n0.430403 0.718505 0.870717 F\n0.440314 0.569597 0.288102 F\n0.281495 0.152212 0.711898 F\n0.001264 0.344282 0.345545 F\n0.655718 0.001264 0.656982 F\n0.344282 0.998736 0.343018 F\n0.998736 0.655718 0.654455 F\n0.155718 0.498736 0.654455 F\n0.844282 0.501264 0.345545 F\n0.498736 0.844282 0.343018 F\n0.501264 0.155718 0.656982 F\n0.066731 0.142308 0.209039 F\n0.857692 0.066731 0.924423 F\n0.142308 0.933269 0.075577 F\n0.933269 0.857692 0.790961 F\n0.357692 0.433269 0.790961 F\n0.642308 0.566731 0.209039 F\n0.433269 0.642308 0.075577 F\n0.566731 0.357692 0.924423 F\n0.347788 0.218505 0.288102 F\n0.781495 0.069597 0.129283 F\n0.940314 0.652212 0.870717 F\n0.652212 0.781495 0.711898 F\n",
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{
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