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{
"id": "mp-707874",
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"structure_string": "Ba14 Cu6 H34\n1.0\n5.951694 -10.308636 0.000000\n5.951694 10.308636 0.000000\n0.000000 0.000000 7.447985\nBa Cu H\n14 6 34\ndirect\n0.878463 0.153113 0.672817 Ba\n0.846887 0.725350 0.672817 Ba\n0.274650 0.121537 0.672817 Ba\n0.153113 0.878463 0.172817 Ba\n0.725350 0.846887 0.172817 Ba\n0.121537 0.274650 0.172817 Ba\n0.452967 0.557212 0.533063 Ba\n0.442788 0.895755 0.533063 Ba\n0.104245 0.547033 0.533063 Ba\n0.557212 0.452967 0.033063 Ba\n0.895755 0.442788 0.033063 Ba\n0.547033 0.104245 0.033063 Ba\n0.666667 0.333333 0.515387 Ba\n0.333333 0.666667 0.015387 Ba\n0.656316 0.836726 0.758742 Cu\n0.163274 0.819590 0.758742 Cu\n0.180410 0.343684 0.758742 Cu\n0.836726 0.656316 0.258742 Cu\n0.819590 0.163274 0.258742 Cu\n0.343684 0.180410 0.258742 Cu\n0.586188 0.907639 0.863344 H\n0.092361 0.678549 0.863344 H\n0.321451 0.413812 0.863344 H\n0.907639 0.586188 0.363344 H\n0.678549 0.092361 0.363344 H\n0.413812 0.321451 0.363344 H\n0.637666 0.819807 0.538544 H\n0.180193 0.817859 0.538544 H\n0.182141 0.362334 0.538544 H\n0.819807 0.637666 0.038544 H\n0.817859 0.180193 0.038544 H\n0.362334 0.182141 0.038544 H\n0.603895 0.692721 0.849192 H\n0.307279 0.911173 0.849192 H\n0.088827 0.396105 0.849192 H\n0.692721 0.603895 0.349192 H\n0.911173 0.307279 0.349192 H\n0.396105 0.088827 0.349192 H\n0.812227 0.914530 0.812525 H\n0.085470 0.897697 0.812525 H\n0.102303 0.187773 0.812525 H\n0.914530 0.812227 0.312525 H\n0.897697 0.085470 0.312525 H\n0.187773 0.102303 0.312525 H\n0.876736 0.376518 0.690053 H\n0.623482 0.500218 0.690053 H\n0.499782 0.123264 0.690053 H\n0.376518 0.876736 0.190053 H\n0.500218 0.623482 0.190053 H\n0.123264 0.499782 0.190053 H\n0.666667 0.333333 0.180065 H\n0.333333 0.666667 0.680065 H\n0.666667 0.333333 0.871323 H\n0.333333 0.666667 0.371323 H\n",
"nsites": 54,
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"elements": [
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"H"
],
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"density": 4.248210633398345,
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"formula_full": "Ba14 Cu6 H34",
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"spacegroup": 159
},
{
"id": "mp-622613",
"created_at": "2022-09-04T14:47:57.638907Z",
"structure_string": "Rb8 Fe4 C20 N24 O4\n1.0\n5.647846 0.000000 0.000000\n0.000000 12.547479 0.000000\n0.000000 0.000000 15.980578\nRb Fe C N O\n8 4 20 24 4\ndirect\n0.978728 0.683309 0.892423 Rb\n0.478728 0.816691 0.107577 Rb\n0.021272 0.183309 0.607577 Rb\n0.521272 0.316691 0.392423 Rb\n0.028414 0.131732 0.146790 Rb\n0.528414 0.368268 0.853210 Rb\n0.471586 0.868268 0.646790 Rb\n0.971586 0.631732 0.353210 Rb\n0.231453 0.530549 0.620228 Fe\n0.268547 0.469451 0.120228 Fe\n0.731453 0.969451 0.379772 Fe\n0.768547 0.030549 0.879772 Fe\n0.574171 0.045198 0.467997 C\n0.435774 0.586138 0.706524 C\n0.084831 0.443328 0.704339 C\n0.064226 0.413862 0.206524 C\n0.946099 0.088194 0.386002 C\n0.925829 0.954802 0.967997 C\n0.068360 0.400868 0.038533 C\n0.425829 0.545198 0.032003 C\n0.431640 0.599132 0.538533 C\n0.053901 0.588194 0.113998 C\n0.564226 0.086138 0.793476 C\n0.584831 0.056672 0.295661 C\n0.446099 0.411806 0.613998 C\n0.931640 0.900868 0.461467 C\n0.935774 0.913862 0.293476 C\n0.553901 0.911806 0.886002 C\n0.915169 0.943328 0.795661 C\n0.568360 0.099132 0.961467 C\n0.074171 0.454802 0.532003 C\n0.415169 0.556672 0.204339 C\n0.460969 0.370105 0.125127 N\n0.539031 0.870105 0.374873 N\n0.930501 0.663171 0.110001 N\n0.960969 0.129895 0.874873 N\n0.516605 0.591554 0.976969 N\n0.016605 0.908446 0.023031 N\n0.947430 0.354893 0.990938 N\n0.555696 0.622116 0.759429 N\n0.494759 0.611650 0.256714 N\n0.430501 0.836829 0.889999 N\n0.983395 0.408446 0.476969 N\n0.944304 0.377884 0.259429 N\n0.444304 0.122116 0.740571 N\n0.994759 0.888350 0.743286 N\n0.447430 0.145107 0.009062 N\n0.052570 0.854893 0.509062 N\n0.569499 0.336829 0.610001 N\n0.055696 0.877884 0.240571 N\n0.069499 0.163171 0.389999 N\n0.505241 0.111650 0.243286 N\n0.483395 0.091554 0.523031 N\n0.552570 0.645107 0.490938 N\n0.039031 0.629895 0.625127 N\n0.005241 0.388350 0.756714 N\n0.408669 0.799719 0.370663 O\n0.091331 0.200281 0.870663 O\n0.591331 0.299719 0.129337 O\n0.908669 0.700281 0.629337 O\n",
"nsites": 60,
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"elements": [
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"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-Rb",
"density": 2.2690626586928615,
"density_atomic": 0.052980913649456333,
"volume": 1132.4833013825478,
"volume_molar": 11.366623082125344,
"formula_full": "Rb8 Fe4 C20 N24 O4",
"formula_reduced": "Rb2FeC5N6O",
"formula_anonymous": "ABC2D5E6",
"energy": -446.31382905,
"energy_per_atom": -7.4385638174999995,
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"band_gap": 2.2464,
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"updated_at": "2021-11-28T01:38:22.297000Z",
"spacegroup": 19
},
{
"id": "mp-705033",
"created_at": "2022-09-04T14:48:10.390753Z",
"structure_string": "Cr8 As4 C40 Cl4 O40\n1.0\n11.611080 0.000000 0.000000\n0.000000 7.101971 0.000000\n0.000000 6.661279 20.622568\nCr As C Cl O\n8 4 40 4 40\ndirect\n0.644558 0.134359 0.285693 Cr\n0.744475 0.757359 0.980089 Cr\n0.244475 0.242641 0.519911 Cr\n0.255525 0.242641 0.019911 Cr\n0.755525 0.757359 0.480089 Cr\n0.855442 0.134359 0.785693 Cr\n0.144558 0.865641 0.214307 Cr\n0.355442 0.865641 0.714307 Cr\n0.265630 0.999018 0.123266 As\n0.765630 0.000982 0.376734 As\n0.734370 0.000982 0.876734 As\n0.234370 0.999018 0.623266 As\n0.462673 0.789221 0.658388 C\n0.751227 0.554460 0.938443 C\n0.757818 0.953919 0.525378 C\n0.572000 0.879554 0.306222 C\n0.250476 0.950283 0.769508 C\n0.742182 0.953919 0.025378 C\n0.537327 0.210779 0.341612 C\n0.958494 0.241900 0.714547 C\n0.277035 0.615083 0.734289 C\n0.909034 0.771571 0.974398 C\n0.928000 0.879554 0.806222 C\n0.249524 0.950283 0.269508 C\n0.742417 0.556159 0.562132 C\n0.257818 0.046081 0.974622 C\n0.757583 0.556159 0.062132 C\n0.242417 0.443841 0.937868 C\n0.920489 0.739939 0.485040 C\n0.748773 0.554460 0.438443 C\n0.750476 0.049717 0.730492 C\n0.037327 0.789221 0.158388 C\n0.722965 0.384917 0.265711 C\n0.222965 0.615083 0.234289 C\n0.041506 0.758100 0.285453 C\n0.428000 0.120446 0.693778 C\n0.777035 0.384917 0.765711 C\n0.251227 0.445540 0.561557 C\n0.579511 0.739939 0.985040 C\n0.079511 0.260061 0.514960 C\n0.458494 0.758100 0.785453 C\n0.541506 0.241900 0.214547 C\n0.072000 0.120446 0.193778 C\n0.749524 0.049717 0.230492 C\n0.420489 0.260061 0.014960 C\n0.257583 0.443841 0.437868 C\n0.962673 0.210779 0.841612 C\n0.090966 0.228429 0.025602 C\n0.590966 0.771571 0.474398 C\n0.242182 0.046081 0.474622 C\n0.248773 0.445540 0.061557 C\n0.409034 0.228429 0.525602 C\n0.059772 0.859357 0.642153 Cl\n0.440228 0.859357 0.142153 Cl\n0.940228 0.140643 0.357847 Cl\n0.559772 0.140643 0.857847 Cl\n0.759043 0.430954 0.913874 O\n0.741457 0.066982 0.054024 O\n0.811850 0.994387 0.198063 O\n0.265270 0.565141 0.388026 O\n0.969941 0.723725 0.818515 O\n0.241457 0.933018 0.445976 O\n0.469941 0.276275 0.681485 O\n0.471572 0.253998 0.375237 O\n0.240957 0.569046 0.086126 O\n0.971572 0.746002 0.124763 O\n0.758543 0.066982 0.554024 O\n0.480045 0.726855 0.988678 O\n0.530059 0.723725 0.318515 O\n0.688150 0.994387 0.698063 O\n0.230422 0.463493 0.746684 O\n0.479543 0.309987 0.171385 O\n0.740957 0.430954 0.413874 O\n0.269578 0.463493 0.246684 O\n0.030059 0.276275 0.181485 O\n0.258543 0.933018 0.945976 O\n0.979543 0.690013 0.328615 O\n0.490904 0.772844 0.471997 O\n0.234730 0.565141 0.888026 O\n0.734730 0.434859 0.611974 O\n0.519955 0.273145 0.011322 O\n0.259043 0.569046 0.586126 O\n0.028428 0.253998 0.875237 O\n0.765270 0.434859 0.111974 O\n0.730422 0.536507 0.753316 O\n0.520457 0.690013 0.828615 O\n0.188150 0.005613 0.801937 O\n0.990904 0.227156 0.028003 O\n0.019955 0.726855 0.488678 O\n0.528428 0.746002 0.624763 O\n0.311850 0.005613 0.301937 O\n0.769578 0.536507 0.253316 O\n0.980045 0.273145 0.511322 O\n0.009096 0.772844 0.971997 O\n0.020457 0.309987 0.671385 O\n0.509096 0.227156 0.528003 O\n",
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],
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"density": 1.9313138187774805,
"density_atomic": 0.056451693747971064,
"volume": 1700.5689931748122,
"volume_molar": 10.667776926031454,
"formula_full": "Cr8 As4 C40 Cl4 O40",
"formula_reduced": "Cr2AsC10ClO10",
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"energy": -746.84154358,
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:48:12.657447Z",
"structure_string": "Tl1 Bi1 Se2\n1.0\n7.737557 -2.157262 0.000000\n7.737557 2.157262 0.000000\n7.136104 0.000000 3.687762\nTl Bi Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Bi\n0.738879 0.738879 0.738879 Se\n0.261121 0.261121 0.261121 Se\n",
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"volume": 123.11178703123724,
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"formula_full": "Tl1 Bi1 Se2",
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"formula_anonymous": "ABC2",
"energy": -15.98886049,
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"updated_at": "2021-11-28T01:38:42.270000Z",
"spacegroup": 166
},
{
"id": "mp-21521",
"created_at": "2022-09-04T14:47:57.662388Z",
"structure_string": "Cs4 Pb2 O6\n1.0\n3.950978 -5.803036 0.000000\n3.950978 5.803036 0.000000\n0.000000 0.000000 6.211602\nCs Pb O\n4 2 6\ndirect\n0.807853 0.482648 0.254048 Cs\n0.517352 0.192147 0.754049 Cs\n0.192147 0.517352 0.754049 Cs\n0.482648 0.807853 0.254049 Cs\n0.912160 0.912160 0.734803 Pb\n0.087840 0.087840 0.234803 Pb\n0.651856 0.651856 0.690379 O\n0.348144 0.348144 0.190379 O\n0.109068 0.861357 0.991861 O\n0.890932 0.138643 0.491861 O\n0.861357 0.109068 0.991861 O\n0.138643 0.890932 0.491861 O\n",
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"elements": [
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"volume": 284.8350914564551,
"volume_molar": 14.294308451152048,
"formula_full": "Cs4 Pb2 O6",
"formula_reduced": "Cs2PbO3",
"formula_anonymous": "AB2C3",
"energy": -59.18493748,
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"spacegroup": 36
},
{
"id": "mp-1197647",
"created_at": "2022-09-04T14:47:57.663863Z",
"structure_string": "Pr8 Mo8 Cl8 O32\n1.0\n5.907849 0.000000 0.000000\n0.000000 7.959060 0.000000\n0.000000 0.027763 19.328745\nPr Mo Cl O\n8 8 8 32\ndirect\n0.695540 0.373232 0.104552 Pr\n0.195540 0.126768 0.895448 Pr\n0.304460 0.626768 0.895448 Pr\n0.804460 0.873232 0.104552 Pr\n0.696629 0.377706 0.604448 Pr\n0.196629 0.122294 0.395552 Pr\n0.303371 0.622294 0.395552 Pr\n0.803371 0.877706 0.604448 Pr\n0.747930 0.408127 0.821716 Mo\n0.247930 0.091873 0.178284 Mo\n0.252070 0.591873 0.178284 Mo\n0.752070 0.908127 0.821716 Mo\n0.755818 0.342850 0.321928 Mo\n0.255818 0.157150 0.678072 Mo\n0.244182 0.657150 0.678072 Mo\n0.744182 0.842850 0.321928 Mo\n0.764603 0.125166 0.989769 Cl\n0.264603 0.374834 0.010231 Cl\n0.235397 0.874834 0.010231 Cl\n0.735397 0.625166 0.989769 Cl\n0.763180 0.127162 0.489642 Cl\n0.263180 0.372838 0.510358 Cl\n0.236820 0.872838 0.510358 Cl\n0.736820 0.627162 0.489642 Cl\n0.765056 0.376048 0.731306 O\n0.265056 0.123952 0.268694 O\n0.234944 0.623952 0.268694 O\n0.734944 0.876048 0.731306 O\n0.819518 0.130365 0.828735 O\n0.319518 0.369635 0.171265 O\n0.180482 0.869635 0.171265 O\n0.680482 0.630365 0.828735 O\n0.985799 0.157027 0.134950 O\n0.485799 0.342973 0.865050 O\n0.014201 0.842973 0.865050 O\n0.514201 0.657027 0.134950 O\n0.521093 0.095763 0.132279 O\n0.021093 0.404237 0.867721 O\n0.478907 0.904237 0.867721 O\n0.978907 0.595763 0.132279 O\n0.758459 0.378387 0.231528 O\n0.258459 0.121613 0.768472 O\n0.241541 0.621613 0.768472 O\n0.741541 0.878387 0.231528 O\n0.820628 0.120090 0.328546 O\n0.320628 0.379910 0.671454 O\n0.179372 0.879910 0.671454 O\n0.679372 0.620090 0.328546 O\n0.978406 0.154490 0.634791 O\n0.478406 0.345510 0.365209 O\n0.021594 0.845510 0.365209 O\n0.521594 0.654490 0.634791 O\n0.513707 0.093866 0.631884 O\n0.013707 0.406134 0.368116 O\n0.486293 0.906134 0.368116 O\n0.986293 0.593866 0.631884 O\n",
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"formula_full": "Pr8 Mo8 Cl8 O32",
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"energy": -446.76931704,
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"updated_at": "2021-11-28T01:38:19.987000Z",
"spacegroup": 14
},
{
"id": "mp-10967",
"created_at": "2022-09-04T14:48:08.635649Z",
"structure_string": "Cd1 Cu2 Ge1 Se4\n1.0\n-2.917194 2.917194 5.617492\n2.917194 -2.917194 5.617492\n2.917194 2.917194 -5.617492\nCd Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.404615 0.867695 0.000000 Se\n0.595385 0.595385 0.463081 Se\n0.132305 0.132305 0.536919 Se\n0.867695 0.404615 0.000000 Se\n",
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"Se"
],
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"density": 5.453356724399745,
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"volume": 191.21989581113425,
"volume_molar": 14.39441410858981,
"formula_full": "Cd1 Cu2 Ge1 Se4",
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