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{
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"results": [
{
"id": "mp-1096333",
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"structure_string": "Ba1 Na2 Ca1\n1.0\n-7.450149 7.615814 10.547823\n7.450149 -7.615814 10.547823\n7.450149 7.615814 -10.547823\nBa Na Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.238419 0.000000 0.238419 Na\n0.761581 0.000000 0.761581 Na\n0.000000 0.000000 0.000000 Ca\n",
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{
"id": "mp-585963",
"created_at": "2022-09-04T14:40:19.010472Z",
"structure_string": "Rb14 Th4 P12 Se42\n1.0\n11.826269 0.000000 0.000000\n0.692534 12.643074 0.000000\n4.090056 0.708609 16.008532\nRb Th P Se\n14 4 12 42\ndirect\n0.526349 0.996364 0.176344 Rb\n0.411706 0.835720 0.591177 Rb\n0.066951 0.169416 0.894580 Rb\n0.636582 0.291440 0.989646 Rb\n0.959459 0.984543 0.654213 Rb\n0.273659 0.508736 0.748810 Rb\n0.588294 0.164280 0.408823 Rb\n0.726341 0.491264 0.251190 Rb\n0.713401 0.306087 0.677808 Rb\n0.363418 0.708560 0.010354 Rb\n0.933049 0.830584 0.105420 Rb\n0.040541 0.015457 0.345787 Rb\n0.473651 0.003636 0.823656 Rb\n0.286599 0.693913 0.322192 Rb\n0.198838 0.362009 0.490204 Th\n0.142250 0.316455 0.149189 Th\n0.857750 0.683545 0.850811 Th\n0.801162 0.637991 0.509796 Th\n0.599475 0.656813 0.748466 P\n0.220004 0.025123 0.085444 P\n0.423048 0.220694 0.649012 P\n0.918412 0.464954 0.992280 P\n0.400525 0.343187 0.251534 P\n0.073449 0.639210 0.593130 P\n0.747282 0.847672 0.359660 P\n0.926551 0.360790 0.406870 P\n0.081588 0.535046 0.007720 P\n0.576952 0.779306 0.350988 P\n0.252718 0.152328 0.640340 P\n0.779996 0.974877 0.914556 P\n0.958618 0.500993 0.612136 Se\n0.745312 0.419388 0.462558 Se\n0.432623 0.353174 0.551951 Se\n0.268626 0.128279 0.504946 Se\n0.922098 0.285098 0.289325 Se\n0.011723 0.760768 0.508584 Se\n0.569366 0.259000 0.211920 Se\n0.599668 0.732808 0.222428 Se\n0.254688 0.580612 0.537442 Se\n0.438291 0.901843 0.387178 Se\n0.259092 0.903538 0.176918 Se\n0.406298 0.446361 0.355706 Se\n0.359726 0.431890 0.140150 Se\n0.731374 0.871721 0.495054 Se\n0.045802 0.105425 0.142473 Se\n0.430634 0.741000 0.788080 Se\n0.663641 0.834304 0.932375 Se\n0.077902 0.714902 0.710675 Se\n0.089248 0.683158 0.930615 Se\n0.121924 0.288026 0.670908 Se\n0.786591 0.047718 0.029357 Se\n0.777259 0.589408 0.027998 Se\n0.400332 0.267192 0.777572 Se\n0.954198 0.894575 0.857527 Se\n0.786044 0.987131 0.277717 Se\n0.640274 0.568110 0.859850 Se\n0.336359 0.165696 0.067625 Se\n0.222741 0.410592 0.972002 Se\n0.567377 0.646826 0.448049 Se\n0.762208 0.748687 0.692206 Se\n0.213956 0.012869 0.722283 Se\n0.041382 0.499007 0.387864 Se\n0.237792 0.251313 0.307794 Se\n0.946725 0.446896 0.856334 Se\n0.910752 0.316842 0.069385 Se\n0.561709 0.098157 0.612822 Se\n0.213409 0.952282 0.970643 Se\n0.740908 0.096462 0.823082 Se\n0.053275 0.553104 0.143666 Se\n0.593702 0.553639 0.644294 Se\n0.988277 0.239232 0.491416 Se\n0.878076 0.711974 0.329092 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Th",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Th",
"density": 4.032510964587649,
"density_atomic": 0.030080188596760753,
"volume": 2393.60201377705,
"volume_molar": 20.020289236645635,
"formula_full": "Rb14 Th4 P12 Se42",
"formula_reduced": "Rb7Th2(P2Se7)3",
"formula_anonymous": "A2B6C7D21",
"energy": -333.92792872,
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"updated_at": "2021-11-28T01:34:56.183000Z",
"spacegroup": 2
},
{
"id": "mp-1244922",
"created_at": "2022-09-04T14:43:13.155226Z",
"structure_string": "Zn50 S50\n1.0\n14.399522 -0.346912 0.648693\n-0.318847 12.690626 0.032818\n0.586799 0.005081 13.132324\nZn S\n50 50\ndirect\n0.871845 0.604946 0.005379 Zn\n0.359298 0.116877 0.138032 Zn\n0.465570 0.959630 0.817124 Zn\n0.074275 0.842904 0.994783 Zn\n0.334856 0.065330 0.684782 Zn\n0.620314 0.647135 0.959670 Zn\n0.697191 0.982684 0.187102 Zn\n0.515307 0.470923 0.331078 Zn\n0.796288 0.687203 0.704342 Zn\n0.300336 0.809732 0.004102 Zn\n0.503035 0.108841 0.370868 Zn\n0.814295 0.189287 0.991163 Zn\n0.229766 0.412810 0.674465 Zn\n0.755615 0.544331 0.300705 Zn\n0.748223 0.390937 0.816455 Zn\n0.481629 0.284546 0.859807 Zn\n0.408699 0.350053 0.147306 Zn\n0.670829 0.092676 0.752029 Zn\n0.930790 0.088723 0.070379 Zn\n0.546047 0.107033 0.062121 Zn\n0.218548 0.008050 0.464034 Zn\n0.015081 0.886673 0.518185 Zn\n0.641136 0.624114 0.142217 Zn\n0.995522 0.012972 0.283201 Zn\n0.517703 0.664244 0.468272 Zn\n0.991013 0.125910 0.524701 Zn\n0.942597 0.096773 0.874005 Zn\n0.853602 0.395860 0.540093 Zn\n0.062891 0.634057 0.660493 Zn\n0.188709 0.134535 0.727888 Zn\n0.106730 0.400719 0.483773 Zn\n0.570166 0.247940 0.612005 Zn\n0.937712 0.738165 0.201841 Zn\n0.148017 0.192302 0.196568 Zn\n0.631534 0.631516 0.648260 Zn\n0.449891 0.960906 0.174915 Zn\n0.475684 0.665405 0.110511 Zn\n0.120979 0.763867 0.287689 Zn\n0.241085 0.664344 0.443201 Zn\n0.316002 0.242950 0.408264 Zn\n0.157152 0.628244 0.891057 Zn\n0.399825 0.862430 0.561645 Zn\n0.001842 0.349103 0.840684 Zn\n0.019416 0.829751 0.756006 Zn\n0.691186 0.823732 0.655190 Zn\n0.806242 0.858484 0.963264 Zn\n0.874068 0.187429 0.736130 Zn\n0.385840 0.531850 0.854399 Zn\n0.219507 0.309374 0.921651 Zn\n0.941694 0.578969 0.311768 Zn\n0.552830 0.942545 0.956947 S\n0.377474 0.039425 0.499569 S\n0.511967 0.275273 0.025798 S\n0.551449 0.577589 0.809328 S\n0.456599 0.278849 0.314755 S\n0.918351 0.993549 0.437493 S\n0.353474 0.885677 0.734223 S\n0.098996 0.031659 0.603392 S\n0.991922 0.174214 0.206201 S\n0.418419 0.516978 0.210905 S\n0.351778 0.362028 0.806310 S\n0.145323 0.450690 0.837232 S\n0.152300 0.744573 0.756910 S\n0.598244 0.443374 0.882959 S\n0.157151 0.830002 0.442602 S\n0.854885 0.358087 0.932624 S\n0.055205 0.878432 0.187031 S\n0.511215 0.137196 0.754679 S\n0.695261 0.145128 0.112895 S\n0.975949 0.296472 0.574218 S\n0.175340 0.546103 0.565059 S\n0.091064 0.198174 0.863743 S\n0.237604 0.114887 0.310109 S\n0.218116 0.287456 0.544143 S\n0.266493 0.263225 0.085927 S\n0.961585 0.508418 0.749735 S\n0.381042 0.800975 0.145675 S\n0.942749 0.751678 0.623378 S\n0.301416 0.629207 0.963557 S\n0.485773 0.394593 0.608084 S\n0.387238 0.742212 0.430825 S\n0.021921 0.662252 0.027398 S\n0.559995 0.956653 0.290378 S\n0.820460 0.882899 0.135857 S\n0.187133 0.598399 0.283991 S\n0.737220 0.994519 0.611463 S\n0.957360 0.914568 0.893453 S\n0.764522 0.519416 0.123137 S\n0.078041 0.484075 0.322537 S\n0.628942 0.644573 0.318692 S\n0.776926 0.689401 0.894101 S\n0.544132 0.773020 0.610561 S\n0.631956 0.158518 0.469637 S\n0.211701 0.935709 0.962952 S\n0.832445 0.506351 0.688174 S\n0.624469 0.003485 0.521407 S\n0.683075 0.952467 0.870820 S\n0.730988 0.260453 0.692458 S\n0.569667 0.487008 0.501242 S\n0.840800 0.428222 0.373956 S\n",
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"elements": [
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],
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"density": 3.3812370037428034,
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"volume": 2393.493635592549,
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"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
"id": "mp-1203885",
"created_at": "2022-09-04T14:44:57.707905Z",
"structure_string": "In4 Hg24 Sb16 Br28\n1.0\n13.375963 0.000000 0.000000\n0.000000 13.375963 0.000000\n0.000000 0.000000 13.375963\nIn Hg Sb Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.448496 0.687066 0.703760 Hg\n0.551504 0.187066 0.796240 Hg\n0.051504 0.312934 0.203760 Hg\n0.948496 0.812934 0.296240 Hg\n0.703760 0.448496 0.687066 Hg\n0.796240 0.551504 0.187066 Hg\n0.203760 0.051504 0.312934 Hg\n0.296240 0.948496 0.812934 Hg\n0.687066 0.703760 0.448496 Hg\n0.187066 0.796240 0.551504 Hg\n0.312934 0.203760 0.051504 Hg\n0.812934 0.296240 0.948496 Hg\n0.551504 0.312934 0.296240 Hg\n0.448496 0.812934 0.203760 Hg\n0.948496 0.687066 0.796240 Hg\n0.051504 0.187066 0.703760 Hg\n0.296240 0.551504 0.312934 Hg\n0.203760 0.448496 0.812934 Hg\n0.796240 0.948496 0.687066 Hg\n0.703760 0.051504 0.187066 Hg\n0.312934 0.296240 0.551504 Hg\n0.812934 0.203760 0.448496 Hg\n0.687066 0.796240 0.948496 Hg\n0.187066 0.703760 0.051504 Hg\n0.633283 0.633283 0.633283 Sb\n0.366717 0.133283 0.866717 Sb\n0.866717 0.366717 0.133283 Sb\n0.133283 0.866717 0.366717 Sb\n0.366717 0.366717 0.366717 Sb\n0.633283 0.866717 0.133283 Sb\n0.133283 0.633283 0.866717 Sb\n0.866717 0.133283 0.633283 Sb\n0.261784 0.761784 0.738216 Sb\n0.738216 0.261784 0.761784 Sb\n0.238216 0.238216 0.238216 Sb\n0.761784 0.738216 0.261784 Sb\n0.738216 0.238216 0.261784 Sb\n0.261784 0.738216 0.238216 Sb\n0.761784 0.761784 0.761784 Sb\n0.238216 0.261784 0.738216 Sb\n0.452308 0.695246 0.960990 Br\n0.547692 0.195246 0.539010 Br\n0.047692 0.304754 0.460990 Br\n0.952308 0.804754 0.039010 Br\n0.960990 0.452308 0.695246 Br\n0.539010 0.547692 0.195246 Br\n0.460990 0.047692 0.304754 Br\n0.039010 0.952308 0.804754 Br\n0.695246 0.960990 0.452308 Br\n0.195246 0.539010 0.547692 Br\n0.304754 0.460990 0.047692 Br\n0.804754 0.039010 0.952308 Br\n0.547692 0.304754 0.039010 Br\n0.452308 0.804754 0.460990 Br\n0.952308 0.695246 0.539010 Br\n0.047692 0.195246 0.960990 Br\n0.039010 0.547692 0.304754 Br\n0.460990 0.452308 0.804754 Br\n0.539010 0.952308 0.695246 Br\n0.960990 0.047692 0.195246 Br\n0.304754 0.039010 0.547692 Br\n0.804754 0.460990 0.452308 Br\n0.695246 0.539010 0.952308 Br\n0.195246 0.960990 0.047692 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 72,
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"elements": [
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"Br"
],
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"volume_molar": 20.01675079255428,
"formula_full": "In4 Hg24 Sb16 Br28",
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"spacegroup": 205
},
{
"id": "mp-1224616",
"created_at": "2022-09-04T14:43:51.564237Z",
"structure_string": "K20 U4 P12 S48\n1.0\n17.327118 0.000000 0.000000\n0.000000 9.860797 0.000000\n0.000000 4.817742 14.006583\nK U P S\n20 4 12 48\ndirect\n0.994844 0.056110 0.313072 K\n0.494844 0.443890 0.686928 K\n0.005156 0.943890 0.686928 K\n0.505156 0.556110 0.313072 K\n0.203678 0.156255 0.924386 K\n0.703678 0.343745 0.075614 K\n0.796322 0.843745 0.075614 K\n0.296322 0.656255 0.924386 K\n0.200446 0.781395 0.553832 K\n0.700446 0.718605 0.446168 K\n0.799554 0.218605 0.446168 K\n0.299554 0.281395 0.553832 K\n0.970203 0.285098 0.013127 K\n0.470203 0.214902 0.986873 K\n0.029797 0.714902 0.986873 K\n0.529797 0.785098 0.013127 K\n0.306372 0.826268 0.230623 K\n0.806372 0.673732 0.769377 K\n0.693628 0.173732 0.769377 K\n0.193628 0.326268 0.230623 K\n0.001002 0.606205 0.333758 U\n0.501002 0.893795 0.666242 U\n0.998998 0.393795 0.666242 U\n0.498998 0.106205 0.333758 U\n0.892034 0.434675 0.190274 P\n0.392034 0.065325 0.809726 P\n0.107966 0.565325 0.809726 P\n0.607966 0.934675 0.190274 P\n0.103009 0.897653 0.163621 P\n0.603009 0.602347 0.836379 P\n0.896991 0.102347 0.836379 P\n0.396991 0.397653 0.163621 P\n0.094874 0.273331 0.483796 P\n0.594874 0.226669 0.516204 P\n0.905126 0.726669 0.516204 P\n0.405126 0.773331 0.483796 P\n0.848962 0.232465 0.228816 S\n0.348962 0.267535 0.771184 S\n0.151038 0.767535 0.771184 S\n0.651038 0.732465 0.228816 S\n0.127266 0.111752 0.436847 S\n0.627266 0.388248 0.563153 S\n0.872734 0.888248 0.563153 S\n0.372734 0.611752 0.436847 S\n0.977881 0.330700 0.478831 S\n0.477881 0.169300 0.521169 S\n0.022119 0.669300 0.521169 S\n0.522119 0.830700 0.478831 S\n0.011919 0.437280 0.215091 S\n0.511919 0.062720 0.784909 S\n0.988081 0.562720 0.784909 S\n0.488081 0.937280 0.215091 S\n0.880472 0.779577 0.373403 S\n0.380472 0.720423 0.626597 S\n0.119528 0.220423 0.626597 S\n0.619528 0.279577 0.373403 S\n0.171551 0.818263 0.082459 S\n0.671551 0.681737 0.917541 S\n0.828449 0.181737 0.917541 S\n0.328449 0.318263 0.082459 S\n0.853776 0.546519 0.279238 S\n0.353776 0.953481 0.720762 S\n0.146224 0.453481 0.720762 S\n0.646224 0.046519 0.279238 S\n0.114998 0.112901 0.129901 S\n0.614998 0.387099 0.870099 S\n0.885002 0.887099 0.870099 S\n0.385002 0.612901 0.129901 S\n0.866472 0.541517 0.052239 S\n0.366472 0.958483 0.947761 S\n0.133528 0.458483 0.947761 S\n0.633528 0.041517 0.052239 S\n0.144111 0.466401 0.404012 S\n0.644111 0.033599 0.595988 S\n0.855889 0.533599 0.595988 S\n0.355889 0.966401 0.404012 S\n0.987192 0.839850 0.160968 S\n0.487192 0.660150 0.839032 S\n0.012808 0.160150 0.839032 S\n0.512808 0.339850 0.160968 S\n0.125922 0.799539 0.309049 S\n0.625922 0.700461 0.690951 S\n0.874078 0.200461 0.690951 S\n0.374078 0.299539 0.309049 S\n",
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],
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"formula_full": "K20 U4 P12 S48",
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},
{
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"elements": [
"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-Sb",
"density": 6.593008830818847,
"density_atomic": 0.030133749329460516,
"volume": 2389.3475455976063,
"volume_molar": 19.984704505762924,
"formula_full": "Hg24 Sb20 Br28",
"formula_reduced": "Hg6Sb5Br7",
"formula_anonymous": "A5B6C7",
"energy": -179.67861541999997,
"energy_per_atom": -2.4955363252777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.88661542,
"band_gap": 0.9446,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.017000Z",
"spacegroup": 205
}
]
}