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{
"count": 146323,
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"results": [
{
"id": "mp-770390",
"created_at": "2022-09-04T14:43:53.759015Z",
"structure_string": "Li8 Cr16 O52\n1.0\n9.607542 0.000000 0.000000\n0.000000 8.513443 0.000000\n0.000000 3.267072 14.508446\nLi Cr O\n8 16 52\ndirect\n0.000731 0.689450 0.982845 Li\n0.001266 0.809203 0.506826 Li\n0.499269 0.689450 0.482845 Li\n0.498734 0.809203 0.006826 Li\n0.501266 0.190797 0.993174 Li\n0.500731 0.310550 0.517155 Li\n0.998734 0.190797 0.493174 Li\n0.999269 0.310550 0.017155 Li\n0.710891 0.958879 0.591471 Cr\n0.758636 0.862311 0.818915 Cr\n0.276825 0.749680 0.675762 Cr\n0.789109 0.958879 0.091471 Cr\n0.741364 0.862311 0.318915 Cr\n0.285070 0.529949 0.904536 Cr\n0.223175 0.749680 0.175762 Cr\n0.785070 0.470051 0.595464 Cr\n0.214930 0.529949 0.404536 Cr\n0.776825 0.250320 0.824238 Cr\n0.714930 0.470051 0.095464 Cr\n0.258636 0.137689 0.681085 Cr\n0.210891 0.041121 0.908529 Cr\n0.723175 0.250320 0.324238 Cr\n0.241364 0.137689 0.181085 Cr\n0.289109 0.041121 0.408529 Cr\n0.331774 0.944706 0.686789 O\n0.139010 0.869320 0.907322 O\n0.870195 0.991481 0.550921 O\n0.623044 0.841115 0.883458 O\n0.711980 0.840958 0.710368 O\n0.620046 0.867496 0.526689 O\n0.871445 0.726059 0.860511 O\n0.168226 0.944706 0.186789 O\n0.360990 0.869320 0.407322 O\n0.629805 0.991481 0.050921 O\n0.377252 0.645176 0.954260 O\n0.123133 0.765722 0.632341 O\n0.876956 0.841115 0.383458 O\n0.788020 0.840958 0.210368 O\n0.381981 0.688640 0.606951 O\n0.277822 0.618035 0.780719 O\n0.879954 0.867496 0.026689 O\n0.858594 0.645085 0.580459 O\n0.126876 0.507972 0.947815 O\n0.628555 0.726059 0.360511 O\n0.122748 0.645176 0.454260 O\n0.376867 0.765722 0.132341 O\n0.118019 0.688640 0.106951 O\n0.222178 0.618035 0.280719 O\n0.626876 0.492028 0.552185 O\n0.358594 0.354915 0.919541 O\n0.641406 0.645085 0.080459 O\n0.373124 0.507972 0.447815 O\n0.777822 0.381965 0.719281 O\n0.881981 0.311360 0.893049 O\n0.623133 0.234278 0.867659 O\n0.877252 0.354824 0.545740 O\n0.371445 0.273941 0.639489 O\n0.873124 0.492028 0.052185 O\n0.141406 0.354915 0.419541 O\n0.120046 0.132504 0.973311 O\n0.722178 0.381965 0.219281 O\n0.618019 0.311360 0.393049 O\n0.211980 0.159042 0.789632 O\n0.123044 0.158885 0.616542 O\n0.876867 0.234278 0.367659 O\n0.622748 0.354824 0.045740 O\n0.370195 0.008519 0.949079 O\n0.639010 0.130680 0.592678 O\n0.831774 0.055294 0.813211 O\n0.128555 0.273941 0.139489 O\n0.379954 0.132504 0.473311 O\n0.288020 0.159042 0.289632 O\n0.376956 0.158885 0.116542 O\n0.129805 0.008519 0.449079 O\n0.860990 0.130680 0.092678 O\n0.668226 0.055294 0.313211 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.4060036770622872,
"density_atomic": 0.06404351652606775,
"volume": 1186.6931130970233,
"volume_molar": 9.403201271043255,
"formula_full": "Li8 Cr16 O52",
"formula_reduced": "Li2Cr4O13",
"formula_anonymous": "A2B4C13",
"energy": -558.69191063,
"energy_per_atom": -7.351209350394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.98391063,
"band_gap": 1.3426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.715000Z",
"spacegroup": 14
},
{
"id": "mp-505108",
"created_at": "2022-09-04T14:47:10.192320Z",
"structure_string": "Fe4 Sn4 H48 O24 F24\n1.0\n6.661974 -0.026917 -0.749369\n-0.860018 6.587302 5.954666\n1.647015 -13.268876 14.916679\nFe Sn H O F\n4 4 48 24 24\ndirect\n0.500049 0.499848 0.500036 Fe\n0.500096 0.999971 0.750031 Fe\n0.499980 0.499985 0.000044 Fe\n0.500019 0.000081 0.249946 Fe\n0.000171 0.999880 0.499954 Sn\n0.999980 0.500009 0.750019 Sn\n0.999834 0.000120 0.000050 Sn\n0.000009 0.500012 0.249961 Sn\n0.699132 0.257419 0.466987 H\n0.699321 0.757545 0.716891 H\n0.699099 0.257534 0.966856 H\n0.697150 0.757215 0.217635 H\n0.191669 0.511438 0.406181 H\n0.191705 0.011283 0.656178 H\n0.191368 0.511441 0.906169 H\n0.189065 0.011824 0.156525 H\n0.323672 0.445085 0.627080 H\n0.323721 0.945039 0.877073 H\n0.323511 0.444873 0.126893 H\n0.321933 0.945310 0.376338 H\n0.300916 0.742433 0.533097 H\n0.300674 0.242496 0.783101 H\n0.300876 0.742604 0.033040 H\n0.302791 0.242892 0.282368 H\n0.808743 0.488537 0.593828 H\n0.808423 0.988681 0.843855 H\n0.808410 0.488584 0.093818 H\n0.810866 0.988195 0.343447 H\n0.676509 0.555083 0.373090 H\n0.676211 0.054910 0.622991 H\n0.676274 0.554905 0.872952 H\n0.678035 0.054642 0.123657 H\n0.463473 0.197273 0.457457 H\n0.463545 0.697451 0.707600 H\n0.463379 0.197363 0.957554 H\n0.462105 0.697975 0.206220 H\n0.112539 0.372675 0.454633 H\n0.112484 0.872785 0.704756 H\n0.112542 0.372696 0.954653 H\n0.110832 0.872286 0.204499 H\n0.281856 0.287923 0.587790 H\n0.281678 0.787904 0.837818 H\n0.281986 0.287757 0.087581 H\n0.283250 0.787828 0.337145 H\n0.536614 0.802591 0.542458 H\n0.536437 0.302611 0.792378 H\n0.536525 0.802755 0.042516 H\n0.537865 0.302106 0.293774 H\n0.887550 0.627288 0.545352 H\n0.887545 0.127175 0.795253 H\n0.887413 0.627357 0.045344 H\n0.889172 0.127738 0.295481 H\n0.718049 0.712158 0.412419 H\n0.718248 0.212112 0.662202 H\n0.718041 0.712083 0.912210 H\n0.716773 0.212148 0.162834 H\n0.566682 0.289264 0.462414 O\n0.566846 0.789429 0.712422 O\n0.566606 0.289373 0.962352 O\n0.565311 0.789582 0.212188 O\n0.214198 0.465508 0.449489 O\n0.214292 0.965515 0.699525 O\n0.214293 0.465473 0.949435 O\n0.211736 0.965673 0.199756 O\n0.364393 0.390324 0.588213 O\n0.364398 0.890220 0.838211 O\n0.364602 0.390092 0.088068 O\n0.365053 0.890519 0.337830 O\n0.433387 0.710570 0.537646 O\n0.433146 0.210614 0.787599 O\n0.433338 0.710753 0.037592 O\n0.434639 0.210507 0.287814 O\n0.785837 0.534479 0.550565 O\n0.785748 0.034438 0.800520 O\n0.785782 0.534533 0.050519 O\n0.788223 0.034404 0.300220 O\n0.635362 0.609829 0.411913 O\n0.635583 0.109781 0.661844 O\n0.635612 0.609650 0.911832 O\n0.634944 0.109488 0.162153 O\n0.265094 0.538830 0.700690 F\n0.264793 0.038669 0.950608 F\n0.264332 0.538651 0.200125 F\n0.264665 0.038392 0.450231 F\n0.940070 0.201025 0.468197 F\n0.939986 0.701103 0.718182 F\n0.939767 0.201114 0.968121 F\n0.938437 0.700442 0.218084 F\n0.137869 0.602877 0.330992 F\n0.137655 0.102143 0.581119 F\n0.136798 0.602245 0.831284 F\n0.137349 0.102591 0.081146 F\n0.735701 0.461339 0.299820 F\n0.735177 0.961334 0.549398 F\n0.734838 0.461222 0.799309 F\n0.735340 0.961604 0.049774 F\n0.060250 0.798901 0.531868 F\n0.059997 0.298889 0.781808 F\n0.059910 0.798976 0.031811 F\n0.061536 0.299592 0.281877 F\n0.863218 0.397758 0.668737 F\n0.862355 0.897832 0.918894 F\n0.862105 0.397107 0.168943 F\n0.862635 0.897433 0.418849 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Fe",
"Sn",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-O-Sn",
"density": 2.232736649178205,
"density_atomic": 0.0881390608042801,
"volume": 1179.9535762122584,
"volume_molar": 6.832544736745778,
"formula_full": "Fe4 Sn4 H48 O24 F24",
"formula_reduced": "FeSnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -558.69294635,
"energy_per_atom": -5.372047561057693,
"energy_above_hull": null,
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"energy_uncorrected": -522.09294635,
"band_gap": 2.0402,
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"is_magnetic": true,
"total_magnetization": 15.9999569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.819000Z",
"spacegroup": 148
},
{
"id": "mp-568043",
"created_at": "2022-09-04T14:40:53.339080Z",
"structure_string": "Mn4 H64 C16 N8 Cl16\n1.0\n7.282914 0.000000 0.000000\n0.000000 7.403426 0.000000\n0.000000 0.000000 22.512884\nMn H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.517321 0.195097 0.788921 H\n0.982679 0.695097 0.211079 H\n0.009343 0.653854 0.099688 H\n0.010706 0.197721 0.663933 H\n0.179924 0.451922 0.165725 H\n0.320076 0.451922 0.665725 H\n0.522962 0.997947 0.743843 H\n0.953442 0.054131 0.570041 H\n0.977038 0.497947 0.256157 H\n0.711189 0.549362 0.708649 H\n0.022962 0.502053 0.743843 H\n0.453442 0.445869 0.570041 H\n0.509343 0.346146 0.400312 H\n0.017321 0.304903 0.788921 H\n0.490657 0.153854 0.900312 H\n0.046558 0.445869 0.070041 H\n0.837279 0.005520 0.403847 H\n0.509343 0.846146 0.099688 H\n0.546558 0.554131 0.429959 H\n0.010706 0.697721 0.836067 H\n0.453442 0.945869 0.929959 H\n0.990657 0.346146 0.900312 H\n0.989294 0.302279 0.163933 H\n0.337279 0.494480 0.403847 H\n0.162721 0.994480 0.596153 H\n0.982679 0.195097 0.288921 H\n0.679924 0.048078 0.165725 H\n0.477038 0.502053 0.243843 H\n0.989294 0.802279 0.336067 H\n0.211189 0.950638 0.708649 H\n0.522962 0.497947 0.756157 H\n0.662721 0.505520 0.596153 H\n0.679924 0.548078 0.334275 H\n0.489294 0.697721 0.336067 H\n0.022962 0.002053 0.756157 H\n0.046558 0.945869 0.429959 H\n0.990657 0.846146 0.599688 H\n0.017321 0.804903 0.711079 H\n0.510706 0.302279 0.663933 H\n0.517321 0.695097 0.711079 H\n0.820076 0.548078 0.834275 H\n0.711189 0.049362 0.791351 H\n0.009343 0.153854 0.400312 H\n0.162721 0.494480 0.903847 H\n0.788811 0.549362 0.208649 H\n0.490657 0.653854 0.599688 H\n0.179924 0.951922 0.334275 H\n0.820076 0.048078 0.665725 H\n0.477038 0.002053 0.256157 H\n0.546558 0.054131 0.070041 H\n0.837279 0.505520 0.096153 H\n0.337279 0.994480 0.096153 H\n0.211189 0.450638 0.791351 H\n0.662721 0.005520 0.903847 H\n0.482679 0.304903 0.288921 H\n0.320076 0.951922 0.834275 H\n0.288811 0.950638 0.208649 H\n0.489294 0.197721 0.163933 H\n0.953442 0.554131 0.929959 H\n0.510706 0.802279 0.836067 H\n0.788811 0.049362 0.291351 H\n0.977038 0.997947 0.243843 H\n0.482679 0.804903 0.211079 H\n0.288811 0.450638 0.291351 H\n0.529545 0.054826 0.163242 C\n0.060979 0.446794 0.787411 C\n0.470455 0.945174 0.836758 C\n0.060979 0.946794 0.712589 C\n0.560979 0.553206 0.712589 C\n0.970455 0.554826 0.836758 C\n0.560979 0.053206 0.787411 C\n0.029545 0.445174 0.163242 C\n0.439021 0.446794 0.287411 C\n0.939021 0.553206 0.212589 C\n0.939021 0.053206 0.287411 C\n0.029545 0.945174 0.336758 C\n0.439021 0.946794 0.212589 C\n0.470455 0.445174 0.663242 C\n0.529545 0.554826 0.336758 C\n0.970455 0.054826 0.663242 C\n0.977744 0.516740 0.103420 N\n0.477744 0.483260 0.396580 N\n0.522256 0.016740 0.896580 N\n0.022256 0.483260 0.896580 N\n0.022256 0.983260 0.603420 N\n0.522256 0.516740 0.603420 N\n0.477744 0.983260 0.103420 N\n0.977744 0.016740 0.396580 N\n0.519297 0.546802 0.108752 Cl\n0.019297 0.953198 0.108752 Cl\n0.480703 0.953198 0.608752 Cl\n0.775908 0.222545 0.513331 Cl\n0.724092 0.222545 0.013331 Cl\n0.224092 0.277455 0.013331 Cl\n0.775908 0.722545 0.986669 Cl\n0.980703 0.546802 0.608752 Cl\n0.275908 0.277455 0.513331 Cl\n0.224092 0.777455 0.486669 Cl\n0.275908 0.777455 0.986669 Cl\n0.019297 0.453198 0.391248 Cl\n0.980703 0.046802 0.891248 Cl\n0.480703 0.453198 0.891248 Cl\n0.519297 0.046802 0.391248 Cl\n0.724092 0.722545 0.486669 Cl\n",
"nsites": 108,
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"elements": [
"Mn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N",
"density": 1.5810208926356344,
"density_atomic": 0.08897227600743862,
"volume": 1213.8612705711894,
"volume_molar": 6.768558735640879,
"formula_full": "Mn4 H64 C16 N8 Cl16",
"formula_reduced": "MnH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -558.72354448,
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"energy_uncorrected": -546.01154448,
"band_gap": 1.8256,
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"updated_at": "2021-11-28T01:35:23.941000Z",
"spacegroup": 61
},
{
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"id": "mp-1212504",
"created_at": "2022-09-04T14:41:33.386768Z",
"structure_string": "Nd8 P12 H20 W4 O36\n1.0\n8.812370 0.000000 0.000000\n0.000000 9.859124 0.000000\n0.000000 5.876518 12.206183\nNd P H W O\n8 12 20 4 36\ndirect\n0.960370 0.688017 0.251397 Nd\n0.039630 0.311983 0.748603 Nd\n0.460370 0.311983 0.248603 Nd\n0.539630 0.688017 0.751397 Nd\n0.799936 0.921670 0.458579 Nd\n0.200064 0.078330 0.541421 Nd\n0.299936 0.078330 0.041421 Nd\n0.700064 0.921670 0.958579 Nd\n0.413449 0.967084 0.332820 P\n0.586551 0.032916 0.667180 P\n0.913449 0.032916 0.167180 P\n0.086551 0.967084 0.832820 P\n0.301820 0.731124 0.078992 P\n0.698180 0.268876 0.921008 P\n0.801820 0.268876 0.421008 P\n0.198180 0.731124 0.578992 P\n0.750776 0.561461 0.060976 P\n0.249224 0.438539 0.939024 P\n0.250776 0.438539 0.439024 P\n0.749224 0.561461 0.560976 P\n0.482303 0.738563 0.282540 H\n0.517697 0.261437 0.717460 H\n0.982303 0.261437 0.217460 H\n0.017697 0.738563 0.782540 H\n0.522276 0.489900 0.286402 H\n0.477724 0.510100 0.713598 H\n0.022276 0.510100 0.213598 H\n0.977724 0.489900 0.786402 H\n0.316908 0.849350 0.342706 H\n0.683092 0.150650 0.657294 H\n0.816908 0.150650 0.157294 H\n0.183092 0.849350 0.842706 H\n0.228754 0.740644 0.984039 H\n0.771246 0.259356 0.015961 H\n0.728754 0.259356 0.515961 H\n0.271246 0.740644 0.484039 H\n0.894332 0.497025 0.057376 H\n0.105668 0.502975 0.942624 H\n0.394332 0.502975 0.442624 H\n0.605668 0.497025 0.557376 H\n0.625222 0.597492 0.339186 W\n0.374778 0.402508 0.660814 W\n0.125222 0.402508 0.160814 W\n0.874778 0.597492 0.839186 W\n0.832640 0.439423 0.358287 O\n0.167360 0.560577 0.641713 O\n0.332640 0.560577 0.141713 O\n0.667360 0.439423 0.858287 O\n0.564404 0.904989 0.390726 O\n0.435596 0.095011 0.609274 O\n0.064404 0.095011 0.109274 O\n0.935596 0.904989 0.890726 O\n0.190061 0.797119 0.136083 O\n0.809939 0.202881 0.863917 O\n0.690061 0.202881 0.363917 O\n0.309939 0.797119 0.636083 O\n0.439447 0.840388 0.040502 O\n0.560553 0.159612 0.959498 O\n0.939447 0.159612 0.459498 O\n0.060553 0.840388 0.540502 O\n0.773639 0.671156 0.114099 O\n0.226361 0.328844 0.885901 O\n0.273639 0.328844 0.385901 O\n0.726361 0.671156 0.614099 O\n0.793475 0.665863 0.438503 O\n0.206525 0.334137 0.561497 O\n0.293475 0.334137 0.061497 O\n0.706525 0.665863 0.938503 O\n0.834524 0.937025 0.115502 O\n0.165476 0.062975 0.884498 O\n0.334524 0.062975 0.384498 O\n0.665476 0.937025 0.615502 O\n0.931192 0.928792 0.291528 O\n0.068808 0.071208 0.708472 O\n0.431192 0.071208 0.208472 O\n0.568808 0.928792 0.791528 O\n0.643534 0.430667 0.117862 O\n0.356466 0.569333 0.882138 O\n0.143534 0.569333 0.382138 O\n0.856466 0.430667 0.617862 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Nd",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-Nd-O-P-W",
"density": 4.473695266537607,
"density_atomic": 0.07543607055219831,
"volume": 1060.5006254222064,
"volume_molar": 7.983105052950702,
"formula_full": "Nd8 P12 H20 W4 O36",
"formula_reduced": "Nd2P3H5WO9",
"formula_anonymous": "AB2C3D5E9",
"energy": -558.9770310399999,
"energy_per_atom": -6.987212887999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.91303104,
"band_gap": 2.4880000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0018232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.659000Z",
"spacegroup": 14
}
]
}