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{
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"results": [
{
"id": "mp-1214890",
"created_at": "2022-09-04T14:46:16.608719Z",
"structure_string": "Al2 Co2 O12 F12\n1.0\n-0.320024 0.000000 -5.523564\n-5.075400 -6.117735 0.542010\n-5.075400 6.117735 0.542010\nAl Co O F\n2 2 12 12\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.685993 0.456494 0.456494 O\n0.314007 0.543506 0.543506 O\n0.000000 0.851129 0.148871 O\n0.000000 0.148871 0.851129 O\n0.175985 0.853146 0.853146 O\n0.824015 0.146854 0.146854 O\n0.748946 0.886819 0.886819 O\n0.251054 0.113181 0.113181 O\n0.958490 0.530787 0.728643 O\n0.041510 0.469213 0.271357 O\n0.041510 0.271357 0.469213 O\n0.958490 0.728643 0.530787 O\n0.582759 0.519898 0.783791 F\n0.417241 0.480102 0.216209 F\n0.417241 0.216209 0.480102 F\n0.582759 0.783791 0.519898 F\n0.791136 0.594427 0.086385 F\n0.208864 0.405573 0.913615 F\n0.208864 0.913615 0.405573 F\n0.791136 0.086385 0.594427 F\n0.373232 0.713212 0.029648 F\n0.626768 0.286788 0.970352 F\n0.626768 0.970352 0.286788 F\n0.373232 0.029648 0.713212 F\n",
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"formula_full": "Al2 Co2 O12 F12",
"formula_reduced": "AlCo(OF)6",
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"energy": -130.24857847,
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{
"id": "mp-1200188",
"created_at": "2022-09-04T14:46:16.609378Z",
"structure_string": "Re4 Ir4 Br24 N20 Cl4\n1.0\n8.378741 0.000000 0.000000\n0.100105 11.430909 0.000000\n0.245663 3.875395 15.640261\nRe Ir Br N Cl\n4 4 24 20 4\ndirect\n0.757895 0.216014 0.858639 Re\n0.242105 0.783986 0.141361 Re\n0.754430 0.198950 0.363083 Re\n0.245570 0.801050 0.636917 Re\n0.731305 0.728903 0.865383 Ir\n0.268695 0.271097 0.134617 Ir\n0.729650 0.716664 0.381150 Ir\n0.270350 0.283336 0.618850 Ir\n0.752559 0.021905 0.972671 Br\n0.247441 0.978095 0.027329 Br\n0.775115 0.333010 0.964497 Br\n0.224885 0.666990 0.035503 Br\n0.466885 0.223787 0.862609 Br\n0.533115 0.776213 0.137391 Br\n0.743199 0.090765 0.752327 Br\n0.256801 0.909235 0.247673 Br\n0.048408 0.202917 0.850243 Br\n0.951592 0.797083 0.149757 Br\n0.759927 0.399365 0.741606 Br\n0.240073 0.600635 0.258394 Br\n0.973105 0.338334 0.361464 Br\n0.026895 0.661666 0.638536 Br\n0.738790 0.155294 0.518564 Br\n0.261210 0.844706 0.481436 Br\n0.551308 0.355644 0.352947 Br\n0.448692 0.644356 0.647053 Br\n0.770527 0.244068 0.203878 Br\n0.229473 0.755932 0.796122 Br\n0.950951 0.033232 0.370635 Br\n0.049049 0.966768 0.629365 Br\n0.543635 0.049667 0.360695 Br\n0.456365 0.950333 0.639305 Br\n0.717362 0.792052 0.757098 N\n0.282638 0.207948 0.242902 N\n0.540486 0.772849 0.917668 N\n0.459514 0.227151 0.082332 N\n0.630980 0.568159 0.876016 N\n0.369020 0.431841 0.123984 N\n0.935983 0.624596 0.862494 N\n0.064017 0.375404 0.137506 N\n0.869134 0.827444 0.909439 N\n0.130866 0.172556 0.090561 N\n0.756206 0.855129 0.308301 N\n0.243794 0.144871 0.691699 N\n0.755780 0.601577 0.317080 N\n0.244220 0.398423 0.682920 N\n0.511538 0.702569 0.406416 N\n0.488462 0.297431 0.593584 N\n0.767524 0.762618 0.490546 N\n0.232476 0.237382 0.509454 N\n0.977125 0.671060 0.403851 N\n0.022875 0.328940 0.596149 N\n0.772773 0.615516 0.026627 Cl\n0.227227 0.384484 0.973373 Cl\n0.730978 0.515278 0.498148 Cl\n0.269022 0.484722 0.501852 Cl\n",
"nsites": 56,
"nelements": 5,
"elements": [
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"Ir",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-Ir-N-Re",
"density": 4.2715222540768885,
"density_atomic": 0.037383890637549363,
"volume": 1497.9714268624605,
"volume_molar": 16.108919262542468,
"formula_full": "Re4 Ir4 Br24 N20 Cl4",
"formula_reduced": "ReIrBr6N5Cl",
"formula_anonymous": "ABCD5E6",
"energy": -242.90291673,
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"updated_at": "2021-11-28T01:37:31.811000Z",
"spacegroup": 2
},
{
"id": "mp-626552",
"created_at": "2022-09-04T14:46:16.610589Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.263189 0.000000 0.000000\n0.030738 6.264248 0.000000\n0.058172 0.018441 10.790843\nCa H O\n2 32 20\ndirect\n0.988712 0.993623 0.761624 Ca\n0.989066 0.990486 0.259566 Ca\n0.262760 0.657801 0.639695 H\n0.031541 0.565586 0.630363 H\n0.751770 0.386077 0.654022 H\n0.880571 0.307192 0.536773 H\n0.627358 0.759758 0.645323 H\n0.684141 0.893858 0.509456 H\n0.294170 0.130061 0.543066 H\n0.461243 0.039774 0.638312 H\n0.755145 0.632784 0.143316 H\n0.890385 0.687822 0.006622 H\n0.130998 0.300306 0.042346 H\n0.036601 0.465877 0.137582 H\n0.385983 0.748265 0.155450 H\n0.310406 0.875602 0.036689 H\n0.561222 0.031542 0.134148 H\n0.643664 0.265785 0.150843 H\n0.955191 0.449083 0.366747 H\n0.714585 0.371734 0.362247 H\n0.260762 0.606742 0.356859 H\n0.106654 0.701960 0.460865 H\n0.445256 0.014330 0.384478 H\n0.363441 0.251236 0.364320 H\n0.626181 0.743929 0.373241 H\n0.017818 0.449082 0.883723 H\n0.254784 0.368278 0.862235 H\n0.744898 0.627742 0.869322 H\n0.608155 0.271125 0.858856 H\n0.698413 0.123757 0.967893 H\n0.375327 0.721034 0.858198 H\n0.449939 0.962509 0.869149 H\n0.415681 0.348035 0.665244 H\n0.343769 0.416254 0.168525 H\n0.114609 0.701807 0.619945 O\n0.894801 0.331314 0.628496 O\n0.676890 0.902612 0.621688 O\n0.324229 0.131581 0.634887 O\n0.897212 0.682676 0.118900 O\n0.128737 0.329299 0.134523 O\n0.331397 0.890322 0.128635 O\n0.693938 0.121146 0.126458 O\n0.865037 0.318366 0.378181 O\n0.112250 0.670977 0.370443 O\n0.308442 0.105479 0.387713 O\n0.676493 0.888786 0.393260 O\n0.110034 0.313223 0.887877 O\n0.888927 0.678777 0.890576 O\n0.672441 0.124476 0.876679 O\n0.320474 0.870167 0.877923 O\n0.493164 0.490303 0.687541 O\n0.487095 0.491060 0.192615 O\n0.481310 0.483454 0.330194 O\n0.484165 0.489605 0.825140 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Ca-H-O",
"density": 1.6959499059307217,
"density_atomic": 0.1275480800431548,
"volume": 423.3697597151566,
"volume_molar": 4.721467197281575,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.86881897,
"energy_per_atom": -5.293867017962963,
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"updated_at": "2021-11-28T01:37:23.843000Z",
"spacegroup": 1
},
{
"id": "mp-867850",
"created_at": "2022-09-04T14:46:16.747015Z",
"structure_string": "Sc1 Mn1 Rh2\n1.0\n0.000000 3.141909 3.141909\n3.141909 0.000000 3.141909\n3.141909 3.141909 0.000000\nSc Mn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"density": 8.183531826871848,
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"volume": 62.03128853056791,
"volume_molar": 9.339028776381339,
"formula_full": "Sc1 Mn1 Rh2",
"formula_reduced": "ScMnRh2",
"formula_anonymous": "ABC2",
"energy": -32.70324145,
"energy_per_atom": -8.1758103625,
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"updated_at": "2021-11-28T01:37:33.489000Z",
"spacegroup": 225
},
{
"id": "mp-1080226",
"created_at": "2022-09-04T14:46:16.749332Z",
"structure_string": "Cs1 Tl1 Br3\n1.0\n4.149778 4.149720 0.000000\n-4.149778 4.149720 0.000000\n0.000000 0.000639 5.867295\nCs Tl Br\n1 1 3\ndirect\n0.001874 0.001874 0.995257 Cs\n0.504047 0.504047 0.484182 Tl\n0.504577 0.001572 0.486287 Br\n0.495017 0.495017 0.985073 Br\n0.001572 0.504577 0.486287 Br\n",
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"volume": 202.07453033307516,
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"formula_full": "Cs1 Tl1 Br3",
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"formula_anonymous": "ABC3",
"energy": -15.39715207,
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"updated_at": "2021-11-28T01:37:34.012000Z",
"spacegroup": 8
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{
"id": "mp-1105374",
"created_at": "2022-09-04T14:46:16.758020Z",
"structure_string": "Rb2 Y2 Mn2 W2 O12\n1.0\n5.421656 0.000000 -0.292193\n0.000000 5.621819 0.000000\n0.009205 0.000000 9.800230\nRb Y Mn W O\n2 2 2 2 12\ndirect\n0.232502 0.778690 0.012211 Rb\n0.767498 0.278690 0.987789 Rb\n0.269861 0.827271 0.501090 Y\n0.730139 0.327271 0.498910 Y\n0.744715 0.777844 0.306001 Mn\n0.255285 0.277844 0.693999 Mn\n0.780759 0.767689 0.720177 W\n0.219241 0.267689 0.279823 W\n0.571807 0.039125 0.646048 O\n0.428193 0.539125 0.353952 O\n0.514258 0.066339 0.352152 O\n0.485742 0.566339 0.647848 O\n0.926291 0.448832 0.266266 O\n0.073709 0.948832 0.733734 O\n0.944949 0.467283 0.741161 O\n0.055051 0.967283 0.258839 O\n0.871058 0.719860 0.510578 O\n0.128942 0.219860 0.489422 O\n0.697600 0.790478 0.898330 O\n0.302400 0.290478 0.101670 O\n",
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{
"id": "mp-765403",
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"structure_string": "Co3 Bi6 O18\n1.0\n4.462819 -7.729829 0.000000\n4.462819 7.729829 0.000000\n0.000000 0.000000 5.014952\nCo Bi O\n3 6 18\ndirect\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.999557 Co\n0.666667 0.333333 0.000443 Co\n0.000000 0.373997 0.500000 Bi\n0.292301 0.292301 0.000000 Bi\n0.000000 0.707699 0.000000 Bi\n0.626003 0.626003 0.500000 Bi\n0.373997 0.000000 0.500000 Bi\n0.707699 0.000000 0.000000 Bi\n0.082525 0.199836 0.717339 O\n0.233023 0.465421 0.220523 O\n0.136467 0.597849 0.780726 O\n0.402151 0.538618 0.780726 O\n0.232398 0.766977 0.220523 O\n0.117311 0.917475 0.717339 O\n0.534579 0.767602 0.220523 O\n0.199836 0.082525 0.282661 O\n0.461382 0.863533 0.780726 O\n0.800164 0.882689 0.717339 O\n0.465421 0.233023 0.779477 O\n0.597849 0.136467 0.219274 O\n0.538618 0.402151 0.219274 O\n0.766977 0.232398 0.779477 O\n0.917475 0.117311 0.282661 O\n0.767602 0.534579 0.779477 O\n0.863533 0.461382 0.219274 O\n0.882689 0.800164 0.282661 O\n",
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"volume": 345.99987041588656,
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"formula_full": "Co3 Bi6 O18",
"formula_reduced": "Co(BiO3)2",
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{
"id": "mp-1192829",
"created_at": "2022-09-04T14:46:16.618725Z",
"structure_string": "Cs6 Y4 Cl18\n1.0\n7.434749 -6.700741 0.000000\n7.434749 6.700741 0.000000\n1.395551 0.000000 9.910997\nCs Y Cl\n6 4 18\ndirect\n0.410596 0.089404 0.750000 Cs\n0.750000 0.410596 0.089404 Cs\n0.089404 0.750000 0.410596 Cs\n0.250000 0.589404 0.910596 Cs\n0.910596 0.250000 0.589404 Cs\n0.589404 0.910596 0.250000 Cs\n0.849382 0.849382 0.849382 Y\n0.349382 0.349382 0.349382 Y\n0.150618 0.150618 0.150618 Y\n0.650618 0.650618 0.650618 Y\n0.250000 0.100121 0.399879 Cl\n0.399879 0.250000 0.100121 Cl\n0.100121 0.399879 0.250000 Cl\n0.899879 0.600121 0.750000 Cl\n0.750000 0.899879 0.600121 Cl\n0.600121 0.750000 0.899879 Cl\n0.576848 0.235376 0.418471 Cl\n0.418471 0.576848 0.235376 Cl\n0.235376 0.418471 0.576848 Cl\n0.918471 0.735376 0.076848 Cl\n0.076848 0.918471 0.735376 Cl\n0.735376 0.076848 0.918471 Cl\n0.423152 0.764624 0.581529 Cl\n0.581529 0.423152 0.764624 Cl\n0.764624 0.581529 0.423152 Cl\n0.081529 0.264624 0.923152 Cl\n0.923152 0.081529 0.264624 Cl\n0.264624 0.923152 0.081529 Cl\n",
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},
{
"id": "mp-1521923",
"created_at": "2022-09-04T14:46:16.660926Z",
"structure_string": "K1 La1 Zr4 O12\n1.0\n0.000000 -4.150920 -4.132877\n0.000000 -4.150920 4.132877\n-8.450507 0.000000 0.000000\nK La Zr O\n1 1 4 12\ndirect\n0.997456 0.002544 -0.000000 K\n0.510052 0.489948 0.500000 La\n0.499505 0.995248 0.242103 Zr\n0.499505 0.995248 0.757897 Zr\n0.004752 0.500495 0.757897 Zr\n0.004752 0.500495 0.242103 Zr\n0.282472 0.279570 0.284593 O\n0.720430 0.717528 0.284593 O\n0.720430 0.717528 0.715407 O\n0.282472 0.279570 0.715407 O\n0.220703 0.779297 0.236925 O\n0.746634 0.253366 0.295596 O\n0.746634 0.253366 0.704404 O\n0.220703 0.779297 0.763075 O\n0.526133 0.008232 -0.000000 O\n0.476428 0.938929 0.500000 O\n0.991768 0.473867 0.000000 O\n0.061071 0.523572 0.500000 O\n",
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