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{
"id": "mp-11677",
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"structure_string": "Sr6 Si4 As8\n1.0\n8.501109 4.648303 0.000000\n-8.501109 4.648303 0.000000\n0.000000 4.006527 6.288496\nSr Si As\n6 4 8\ndirect\n0.941067 0.058933 0.250000 Sr\n0.058933 0.941067 0.750000 Sr\n0.564639 0.435362 0.750000 Sr\n0.435362 0.564638 0.250000 Sr\n0.813969 0.186032 0.750000 Sr\n0.186032 0.813968 0.250000 Sr\n0.169562 0.528329 0.844202 Si\n0.471671 0.830438 0.655798 Si\n0.830438 0.471671 0.155798 Si\n0.528329 0.169562 0.344202 Si\n0.949538 0.555759 0.782070 As\n0.444241 0.050462 0.717930 As\n0.678162 0.811402 0.748016 As\n0.188598 0.321838 0.751984 As\n0.321838 0.188598 0.251984 As\n0.811402 0.678162 0.248016 As\n0.555759 0.949538 0.282070 As\n0.050462 0.444241 0.217930 As\n",
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{
"id": "mp-562541",
"created_at": "2022-09-04T14:39:37.128486Z",
"structure_string": "Cs8 Na12 Tl4 O16\n1.0\n10.337369 0.000000 0.000000\n0.000000 6.505986 0.000000\n0.000000 4.514508 11.973037\nCs Na Tl O\n8 12 4 16\ndirect\n0.728899 0.285015 0.608430 Cs\n0.228899 0.714985 0.891570 Cs\n0.271101 0.714985 0.391570 Cs\n0.001661 0.721518 0.134621 Cs\n0.771101 0.285015 0.108430 Cs\n0.998339 0.278482 0.865379 Cs\n0.498339 0.721518 0.634621 Cs\n0.501661 0.278482 0.365379 Cs\n0.744090 0.612050 0.801211 Na\n0.974021 0.912888 0.706030 Na\n0.525979 0.912888 0.206030 Na\n0.255910 0.387950 0.198789 Na\n0.991580 0.360169 0.431559 Na\n0.244090 0.387950 0.698789 Na\n0.508420 0.360169 0.931559 Na\n0.474021 0.087112 0.793970 Na\n0.491580 0.639831 0.068441 Na\n0.025979 0.087112 0.293970 Na\n0.008420 0.639831 0.568441 Na\n0.755910 0.612050 0.301211 Na\n0.280741 0.099326 0.063375 Tl\n0.219259 0.099326 0.563375 Tl\n0.719259 0.900674 0.936625 Tl\n0.780741 0.900674 0.436625 Tl\n0.309436 0.222727 0.881051 O\n0.190564 0.222727 0.381051 O\n0.809436 0.777273 0.618949 O\n0.097784 0.222670 0.108167 O\n0.322369 0.750880 0.156070 O\n0.902216 0.777330 0.891833 O\n0.597784 0.777330 0.391833 O\n0.177631 0.750880 0.656070 O\n0.677631 0.249120 0.843930 O\n0.058814 0.266904 0.623232 O\n0.441186 0.266904 0.123232 O\n0.822369 0.249120 0.343930 O\n0.690564 0.777273 0.118949 O\n0.941186 0.733096 0.376768 O\n0.402216 0.222670 0.608167 O\n0.558814 0.733096 0.876768 O\n",
"nsites": 40,
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"formula_full": "Cs8 Na12 Tl4 O16",
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"spacegroup": 14
},
{
"id": "mp-8703",
"created_at": "2022-09-04T14:39:24.104345Z",
"structure_string": "Na3 Sb1 Se4\n1.0\n-3.784477 3.784477 3.784477\n3.784477 -3.784477 3.784477\n3.784477 3.784477 -3.784477\nNa Sb Se\n3 1 4\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.384581 Se\n0.000000 0.384581 0.000000 Se\n0.384581 0.000000 0.000000 Se\n0.615419 0.615419 0.615419 Se\n",
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"density_atomic": 0.03689881211634758,
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"formula_full": "Na3 Sb1 Se4",
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},
{
"id": "mp-28198",
"created_at": "2022-09-04T14:39:25.204782Z",
"structure_string": "Rb6 In6 I24\n1.0\n8.105396 -12.767653 0.000000\n8.105396 12.767653 0.000000\n-12.006261 0.000000 9.195657\nRb In I\n6 6 24\ndirect\n0.876422 0.688616 0.092834 Rb\n0.092834 0.876422 0.688616 Rb\n0.688616 0.092834 0.876422 Rb\n0.188616 0.376422 0.592834 Rb\n0.592834 0.188616 0.376422 Rb\n0.376422 0.592834 0.188616 Rb\n0.863328 0.075163 0.681250 In\n0.681250 0.863328 0.075163 In\n0.075163 0.681250 0.863328 In\n0.575163 0.363328 0.181250 In\n0.181250 0.575163 0.363328 In\n0.363328 0.181250 0.575163 In\n0.963127 0.114984 0.909653 I\n0.909653 0.963127 0.114984 I\n0.114984 0.909653 0.963127 I\n0.614984 0.463127 0.409653 I\n0.409653 0.614984 0.463127 I\n0.463127 0.409653 0.614984 I\n0.073747 0.329353 0.782193 I\n0.782193 0.073747 0.329353 I\n0.329353 0.782193 0.073747 I\n0.829353 0.573747 0.282193 I\n0.282193 0.829353 0.573747 I\n0.573747 0.282193 0.829353 I\n0.616472 0.008100 0.550690 I\n0.550690 0.616472 0.008100 I\n0.008100 0.550690 0.616472 I\n0.508100 0.116472 0.050690 I\n0.050690 0.508100 0.116472 I\n0.116472 0.050690 0.508100 I\n0.792564 0.846160 0.475743 I\n0.475743 0.792564 0.846160 I\n0.846160 0.475743 0.792564 I\n0.346160 0.292564 0.975743 I\n0.975743 0.346160 0.292564 I\n0.292564 0.975743 0.346160 I\n",
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"elements": [
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],
"chemical_system": "I-In-Rb",
"density": 3.7057528383916076,
"density_atomic": 0.018914916692290045,
"volume": 1903.2597703522556,
"volume_molar": 31.838050666407103,
"formula_full": "Rb6 In6 I24",
"formula_reduced": "RbInI4",
"formula_anonymous": "ABC4",
"energy": -100.13611018,
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"updated_at": "2021-11-28T01:34:24.979000Z",
"spacegroup": 161
},
{
"id": "mp-772925",
"created_at": "2022-09-04T14:39:25.190957Z",
"structure_string": "Li8 Ti10 O24\n1.0\n5.288158 0.000000 0.000000\n1.832920 9.354051 0.000000\n2.057781 2.535116 9.379717\nLi Ti O\n8 10 24\ndirect\n0.132125 0.408060 0.404374 Li\n0.338455 0.576808 0.110930 Li\n0.273272 0.907074 0.022621 Li\n0.310334 0.769983 0.555790 Li\n0.689666 0.230017 0.444210 Li\n0.726728 0.092926 0.977379 Li\n0.661545 0.423192 0.889070 Li\n0.867875 0.591940 0.595626 Li\n0.273124 0.099414 0.275403 Ti\n0.176821 0.099182 0.674995 Ti\n0.188259 0.259028 0.932125 Ti\n0.137048 0.594236 0.850612 Ti\n0.433059 0.412336 0.646008 Ti\n0.566941 0.587664 0.353992 Ti\n0.862952 0.405764 0.149388 Ti\n0.811741 0.740972 0.067875 Ti\n0.823179 0.900818 0.325005 Ti\n0.726876 0.900586 0.724597 Ti\n0.046681 0.263045 0.303118 O\n0.235921 0.422775 0.010869 O\n0.343400 0.102405 0.087990 O\n0.104177 0.101743 0.861548 O\n0.058584 0.425700 0.778540 O\n0.120165 0.930420 0.377743 O\n0.322454 0.261832 0.567568 O\n0.262461 0.566973 0.485938 O\n0.584650 0.068924 0.342798 O\n0.161116 0.727342 0.951914 O\n0.542761 0.425260 0.270943 O\n0.474011 0.728834 0.186139 O\n0.525989 0.271166 0.813861 O\n0.457239 0.574740 0.729057 O\n0.838884 0.272658 0.048086 O\n0.415350 0.931076 0.657202 O\n0.737539 0.433027 0.514062 O\n0.677546 0.738168 0.432432 O\n0.879835 0.069580 0.622257 O\n0.941416 0.574300 0.221460 O\n0.895823 0.898257 0.138452 O\n0.656600 0.897595 0.912010 O\n0.764079 0.577225 0.989131 O\n0.953319 0.736955 0.696882 O\n",
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"elements": [
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"density_atomic": 0.09052226229838933,
"volume": 463.9742637181893,
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"formula_full": "Li8 Ti10 O24",
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"formula_anonymous": "A4B5C12",
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"spacegroup": 2
},
{
"id": "mp-1032498",
"created_at": "2022-09-04T14:39:38.102151Z",
"structure_string": "K1 Mg6 Fe1 O8\n1.0\n8.779490 0.000000 -0.000000\n-0.000000 4.410944 0.000000\n0.000000 0.000000 4.410944\nK Mg Fe O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256796 0.000000 0.500000 Mg\n0.743204 0.000000 0.500000 Mg\n0.256796 0.500000 -0.000000 Mg\n0.743204 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Fe\n0.242055 0.000000 0.000000 O\n0.757945 -0.000000 -0.000000 O\n0.275512 0.500000 0.500000 O\n0.724488 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "K1 Mg6 Fe1 O8",
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},
{
"id": "mp-1209286",
"created_at": "2022-09-04T14:39:24.104957Z",
"structure_string": "Rb12 Cd2 O8\n1.0\n4.642135 -8.040414 0.000000\n4.642135 8.040414 0.000000\n0.000000 0.000000 7.021622\nRb Cd O\n12 2 8\ndirect\n0.538017 0.461983 0.115447 Rb\n0.538017 0.076033 0.115447 Rb\n0.461983 0.538017 0.615447 Rb\n0.923967 0.461983 0.115447 Rb\n0.461983 0.923967 0.615447 Rb\n0.076033 0.538017 0.615447 Rb\n0.143494 0.856506 0.281036 Rb\n0.143494 0.286988 0.281036 Rb\n0.856506 0.143494 0.781036 Rb\n0.713012 0.856506 0.281036 Rb\n0.856506 0.713012 0.781036 Rb\n0.286988 0.143494 0.781036 Rb\n0.333333 0.666667 0.009052 Cd\n0.666667 0.333333 0.509052 Cd\n0.333333 0.666667 0.328184 O\n0.666667 0.333333 0.828184 O\n0.803312 0.196688 0.399106 O\n0.803312 0.606623 0.399106 O\n0.196688 0.803312 0.899106 O\n0.393377 0.196688 0.399106 O\n0.196688 0.393377 0.899106 O\n0.606623 0.803312 0.899106 O\n",
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{
"id": "mp-753407",
"created_at": "2022-09-04T14:39:38.314748Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000065 4.959359 -0.000178\n-4.800767 -2.479614 -0.056790\n-0.922608 -0.000425 12.705250\nLi Fe P O\n4 4 4 16\ndirect\n0.323985 0.644607 0.373975 Li\n0.323899 0.644062 0.874138 Li\n0.679379 0.355387 0.126025 Li\n0.679837 0.355939 0.625861 Li\n0.983231 0.998286 0.000254 Fe\n0.984884 0.001656 0.499748 Fe\n0.961461 0.000070 0.749989 Fe\n0.960401 0.999968 0.250017 Fe\n0.318543 0.625225 0.121885 P\n0.319618 0.625304 0.621979 P\n0.693313 0.374776 0.378113 P\n0.694313 0.374695 0.878019 P\n0.903103 0.704844 0.370291 O\n0.904417 0.705094 0.870929 O\n0.198267 0.295158 0.129722 O\n0.199336 0.294909 0.629080 O\n0.503782 0.735192 0.220936 O\n0.505369 0.734886 0.721018 O\n0.768585 0.264827 0.279064 O\n0.770471 0.265132 0.778979 O\n0.515046 0.728232 0.020262 O\n0.518030 0.729719 0.520601 O\n0.786828 0.271746 0.479738 O\n0.788337 0.270257 0.979397 O\n0.063475 0.718630 0.116790 O\n0.064114 0.717343 0.617264 O\n0.344855 0.281385 0.383200 O\n0.346783 0.282671 0.882725 O\n",
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},
{
"id": "mp-1019600",
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"structure_string": "Ce2 Zr6 O16\n1.0\n5.265880 5.232532 0.000000\n-5.265880 5.232532 0.000000\n0.000000 0.084406 5.318497\nCe Zr O\n2 6 16\ndirect\n0.630328 0.369672 0.750000 Ce\n0.369672 0.630328 0.250000 Ce\n0.621919 0.875651 0.748147 Zr\n0.378081 0.124349 0.251853 Zr\n0.124349 0.378081 0.751853 Zr\n0.875651 0.621919 0.248147 Zr\n0.118515 0.881485 0.750000 Zr\n0.881485 0.118515 0.250000 Zr\n0.377899 0.356644 0.025385 O\n0.622101 0.643356 0.974615 O\n0.643356 0.622101 0.474615 O\n0.356644 0.377899 0.525385 O\n0.355015 0.895198 0.031065 O\n0.644985 0.104802 0.968935 O\n0.617593 0.131560 0.452057 O\n0.382407 0.868440 0.547943 O\n0.868440 0.382407 0.047943 O\n0.131560 0.617593 0.952057 O\n0.104802 0.644985 0.468935 O\n0.895198 0.355015 0.531065 O\n0.901591 0.865605 0.060163 O\n0.098409 0.134395 0.939837 O\n0.134395 0.098409 0.439837 O\n0.865605 0.901591 0.560163 O\n",
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},
{
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{
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"formula_full": "Ba3 Sr1 Cl4 F4",
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},
{
"id": "mp-778284",
"created_at": "2022-09-04T14:39:42.191713Z",
"structure_string": "Li4 V3 Co2 Sn3 O16\n1.0\n6.090651 0.000000 0.000000\n-3.019853 5.340140 0.000000\n-0.042888 -0.034695 9.836725\nLi V Co Sn O\n4 3 2 3 16\ndirect\n0.633202 0.319640 0.892232 Li\n0.038292 0.016699 0.992584 Li\n0.007646 0.998129 0.500597 Li\n0.326078 0.657590 0.396322 Li\n0.342692 0.166565 0.217900 V\n0.127110 0.775206 0.734498 V\n0.189361 0.322824 0.699466 V\n0.679916 0.350765 0.495140 Co\n0.342201 0.669935 0.996046 Co\n0.836874 0.170229 0.212679 Sn\n0.834062 0.663222 0.213175 Sn\n0.654365 0.842842 0.714934 Sn\n0.854014 0.172795 0.601639 O\n0.968773 0.478287 0.338364 O\n0.658434 0.329256 0.098797 O\n0.012748 0.004255 0.318010 O\n0.012009 0.005102 0.809109 O\n0.848261 0.690111 0.603842 O\n0.500207 0.033341 0.329150 O\n0.514731 0.479240 0.333929 O\n0.699364 0.853442 0.091724 O\n0.329503 0.191720 0.598086 O\n0.461741 0.513424 0.833093 O\n0.453728 0.963055 0.832549 O\n0.306944 0.658781 0.608070 O\n0.185763 0.317683 0.107532 O\n0.008062 0.507847 0.834110 O\n0.173920 0.847716 0.104268 O\n",
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}