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{
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{
"id": "mp-1227088",
"created_at": "2022-09-04T14:46:12.667338Z",
"structure_string": "Ca6 Ag3 Ge5\n1.0\n2.289764 5.420173 0.000000\n-2.289764 5.420173 0.000000\n0.000000 4.788061 13.745507\nCa Ag Ge\n6 3 5\ndirect\n0.261577 0.261577 0.724233 Ca\n0.739069 0.739069 0.273970 Ca\n0.461986 0.461986 0.882909 Ca\n0.537267 0.537267 0.120370 Ca\n0.602246 0.602246 0.576302 Ca\n0.398184 0.398184 0.423163 Ca\n0.767044 0.767044 0.888908 Ag\n0.248335 0.248335 0.112948 Ag\n0.118900 0.118900 0.957553 Ag\n0.895210 0.895210 0.573370 Ge\n0.107095 0.107095 0.424349 Ge\n0.972434 0.972434 0.724118 Ge\n0.029033 0.029033 0.274117 Ge\n0.861620 0.861620 0.043689 Ge\n",
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"formula_full": "Ca6 Ag3 Ge5",
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"spacegroup": 8
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{
"id": "mp-1191140",
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"structure_string": "U2 S4 O18\n1.0\n6.655524 0.000000 0.000000\n1.810650 6.738129 0.000000\n1.394684 0.023975 8.059855\nU S O\n2 4 18\ndirect\n0.794918 0.801803 0.747865 U\n0.205082 0.198197 0.252135 U\n0.983877 0.250948 0.850152 S\n0.016123 0.749052 0.149848 S\n0.391524 0.257035 0.645112 S\n0.608476 0.742965 0.354888 S\n0.560533 0.806419 0.890963 O\n0.439467 0.193581 0.109037 O\n0.029308 0.792947 0.602226 O\n0.970692 0.207053 0.397774 O\n0.898968 0.436159 0.766394 O\n0.101032 0.563841 0.233606 O\n0.023902 0.283397 0.015440 O\n0.976098 0.716603 0.984560 O\n0.864108 0.103866 0.850839 O\n0.135892 0.896134 0.149161 O\n0.206999 0.141097 0.739519 O\n0.793001 0.858903 0.260481 O\n0.385715 0.417303 0.749078 O\n0.614285 0.582697 0.250922 O\n0.330435 0.311573 0.481508 O\n0.669565 0.688427 0.518492 O\n0.579814 0.089879 0.630198 O\n0.420186 0.910121 0.369802 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.099346259044407,
"density_atomic": 0.06639913747483754,
"volume": 361.450478315249,
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"formula_full": "U2 S4 O18",
"formula_reduced": "US2O9",
"formula_anonymous": "AB2C9",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.963000Z",
"spacegroup": 2
},
{
"id": "mp-1223246",
"created_at": "2022-09-04T14:46:12.681015Z",
"structure_string": "La2 Ga1 Ni1 O6\n1.0\n2.795413 1.616124 4.435894\n-2.797597 1.617928 4.436608\n0.000478 -3.228400 4.434203\nLa Ga Ni O\n2 1 1 6\ndirect\n0.249153 0.249203 0.249236 La\n0.750846 0.750798 0.750764 La\n0.499997 0.500003 0.500002 Ga\n0.000008 0.999995 0.999994 Ni\n0.815471 0.681980 0.250494 O\n0.682225 0.250186 0.815743 O\n0.250020 0.815900 0.682390 O\n0.317773 0.749815 0.184260 O\n0.749979 0.184099 0.317612 O\n0.184527 0.318021 0.749506 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Ga",
"Ni",
"O"
],
"chemical_system": "Ga-La-Ni-O",
"density": 6.93776572277119,
"density_atomic": 0.08319041580326249,
"volume": 120.20615480092154,
"volume_molar": 7.238983844294993,
"formula_full": "La2 Ga1 Ni1 O6",
"formula_reduced": "La2GaNiO6",
"formula_anonymous": "ABC2D6",
"energy": -75.93598637,
"energy_per_atom": -7.5935986369999995,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.098000Z",
"spacegroup": 148
},
{
"id": "mp-1113828",
"created_at": "2022-09-04T14:46:12.507583Z",
"structure_string": "Rb3 Mn1 F6\n1.0\n6.527227 0.000000 0.000000\n3.263614 5.652744 0.000000\n3.263614 1.884248 5.329458\nRb Mn F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Mn\n0.212395 0.787605 0.212395 F\n0.787605 0.787605 0.212395 F\n0.787605 0.212395 0.787605 F\n0.787605 0.212395 0.212395 F\n0.212395 0.787605 0.787605 F\n0.212395 0.212395 0.787605 F\n",
"nsites": 10,
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"elements": [
"Rb",
"Mn",
"F"
],
"chemical_system": "F-Mn-Rb",
"density": 3.5917486628774045,
"density_atomic": 0.05085444531777074,
"volume": 196.63964354568563,
"volume_molar": 11.841916124283443,
"formula_full": "Rb3 Mn1 F6",
"formula_reduced": "Rb3MnF6",
"formula_anonymous": "AB3C6",
"energy": -52.55013703,
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"updated_at": "2021-11-28T01:37:24.235000Z",
"spacegroup": 225
},
{
"id": "mp-505034",
"created_at": "2022-09-04T14:46:12.511171Z",
"structure_string": "Cs4 Mn2 S4\n1.0\n-3.264631 3.729649 6.958195\n3.264631 -3.729649 6.958195\n3.264631 3.729649 -6.958195\nCs Mn S\n4 2 4\ndirect\n0.809322 0.148706 0.660616 Cs\n0.190678 0.851293 0.339384 Cs\n0.488091 0.648706 0.839384 Cs\n0.511909 0.351293 0.160616 Cs\n0.000000 0.750000 0.750000 Mn\n0.000000 0.250000 0.250000 Mn\n0.080154 0.406578 0.673576 S\n0.919846 0.593422 0.326424 S\n0.733002 0.906578 0.826424 S\n0.266998 0.093422 0.173576 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"S"
],
"chemical_system": "Cs-Mn-S",
"density": 3.771764788824525,
"density_atomic": 0.029508107095207375,
"volume": 338.88991820909354,
"volume_molar": 20.408427896000486,
"formula_full": "Cs4 Mn2 S4",
"formula_reduced": "Cs2MnS2",
"formula_anonymous": "AB2C2",
"energy": -49.96554047,
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"band_gap": 1.1924,
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"updated_at": "2021-11-28T01:37:25.676000Z",
"spacegroup": 72
},
{
"id": "mp-504928",
"created_at": "2022-09-04T14:46:12.695678Z",
"structure_string": "Na1 Cu3 Te2\n1.0\n8.041147 -2.149564 0.000000\n8.041147 2.149564 0.000000\n7.466524 0.000000 3.678544\nNa Cu Te\n1 3 2\ndirect\n0.007344 0.007344 0.007344 Na\n0.860648 0.860648 0.860648 Cu\n0.135559 0.135559 0.135559 Cu\n0.541605 0.541605 0.541605 Cu\n0.754714 0.754714 0.754714 Te\n0.251629 0.251629 0.251629 Te\n",
"nsites": 6,
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"elements": [
"Na",
"Cu",
"Te"
],
"chemical_system": "Cu-Na-Te",
"density": 6.121926239559269,
"density_atomic": 0.04718206211162239,
"volume": 127.16697260508282,
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"formula_full": "Na1 Cu3 Te2",
"formula_reduced": "NaCu3Te2",
"formula_anonymous": "AB2C3",
"energy": -21.99891523,
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"updated_at": "2021-11-28T01:37:27.837000Z",
"spacegroup": 160
},
{
"id": "mp-1076891",
"created_at": "2022-09-04T14:46:12.716510Z",
"structure_string": "K16 Na16 Mo24 W8 O80\n1.0\n0.008383 0.003500 11.524679\n11.749514 -0.004568 0.008597\n-5.885207 15.459614 -5.762228\nK Na Mo W O\n16 16 24 8 80\ndirect\n0.305557 0.066357 0.109448 K\n0.304692 0.562928 0.108994 K\n0.806497 0.065222 0.111329 K\n0.805688 0.563257 0.109795 K\n0.199670 0.936001 0.394101 K\n0.193341 0.929204 0.883804 K\n0.699884 0.435742 0.394960 K\n0.693645 0.430532 0.885984 K\n0.698901 0.934359 0.394559 K\n0.057966 0.295761 0.109921 K\n0.055016 0.792521 0.107972 K\n0.554475 0.293481 0.108150 K\n0.555285 0.794501 0.107253 K\n0.450297 0.710217 0.395200 K\n0.442027 0.705816 0.884523 K\n0.943384 0.703862 0.884270 K\n0.298466 0.069813 0.602506 Na\n0.299972 0.562901 0.598862 Na\n0.801269 0.067006 0.602419 Na\n0.797364 0.566467 0.600353 Na\n0.201822 0.436783 0.402673 Na\n0.199200 0.435332 0.898483 Na\n0.697659 0.934896 0.897171 Na\n0.050480 0.282549 0.601217 Na\n0.049103 0.785388 0.599476 Na\n0.549687 0.285266 0.600427 Na\n0.550846 0.784313 0.601068 Na\n0.451589 0.214802 0.403607 Na\n0.448828 0.212152 0.897978 Na\n0.950863 0.216049 0.403100 Na\n0.947336 0.212750 0.897713 Na\n0.950361 0.715205 0.402256 Na\n0.006338 0.999072 0.996456 Mo\n0.014023 0.001635 0.504017 Mo\n0.005408 0.496475 0.996149 Mo\n0.013486 0.501146 0.501137 Mo\n0.505487 0.998711 0.994489 Mo\n0.513395 0.004880 0.505730 Mo\n0.506165 0.496838 0.996650 Mo\n0.514361 0.500860 0.504719 Mo\n0.255838 0.249134 0.995920 Mo\n0.263776 0.253346 0.503792 Mo\n0.255397 0.746451 0.995253 Mo\n0.262520 0.749299 0.503036 Mo\n0.756810 0.245582 0.994470 Mo\n0.766182 0.250931 0.504166 Mo\n0.755708 0.749738 0.996559 Mo\n0.764514 0.752521 0.505507 Mo\n0.098029 0.105754 0.257036 Mo\n0.096477 0.593336 0.256522 Mo\n0.597732 0.099673 0.254614 Mo\n0.599197 0.592584 0.251608 Mo\n0.345912 0.403300 0.257159 Mo\n0.348287 0.913933 0.252173 Mo\n0.853833 0.405964 0.253781 Mo\n0.851408 0.910370 0.254887 Mo\n0.088966 0.098272 0.748198 W\n0.088170 0.584462 0.739315 W\n0.586479 0.089695 0.746787 W\n0.588180 0.590739 0.743376 W\n0.337761 0.400148 0.748788 W\n0.337930 0.906543 0.740289 W\n0.842227 0.399260 0.744180 W\n0.835399 0.909989 0.746522 W\n0.128259 0.124330 0.489048 O\n0.123299 0.121752 0.985151 O\n0.126826 0.615637 0.482225 O\n0.124650 0.613842 0.983969 O\n0.630121 0.124540 0.492347 O\n0.624420 0.116406 0.981939 O\n0.631471 0.622745 0.493279 O\n0.624368 0.619271 0.986644 O\n0.133430 0.376880 0.003847 O\n0.146078 0.386600 0.519086 O\n0.135351 0.876870 0.007036 O\n0.144083 0.880596 0.518978 O\n0.633788 0.374451 0.005420 O\n0.646025 0.383187 0.520947 O\n0.635575 0.879428 0.005555 O\n0.647184 0.887266 0.524183 O\n0.381167 0.122266 0.488524 O\n0.374839 0.118993 0.982463 O\n0.378339 0.615961 0.490787 O\n0.372682 0.613806 0.985132 O\n0.882672 0.119641 0.488339 O\n0.874133 0.115306 0.982596 O\n0.882840 0.621555 0.489814 O\n0.874434 0.617367 0.986869 O\n0.383957 0.377956 0.004684 O\n0.395737 0.385224 0.518825 O\n0.384372 0.879481 0.006185 O\n0.396860 0.889753 0.525035 O\n0.886121 0.376581 0.006072 O\n0.897789 0.386046 0.520433 O\n0.882994 0.880245 0.005570 O\n0.896248 0.886004 0.521066 O\n0.075386 0.089503 0.138854 O\n0.091413 0.105895 0.638517 O\n0.077495 0.585620 0.141473 O\n0.092085 0.611259 0.638236 O\n0.574981 0.089002 0.137731 O\n0.587982 0.110572 0.641985 O\n0.577662 0.590161 0.137520 O\n0.593466 0.610731 0.638876 O\n0.447971 0.390959 0.364838 O\n0.439439 0.393659 0.858207 O\n0.445662 0.908763 0.364443 O\n0.444029 0.912557 0.855213 O\n0.951371 0.390492 0.362773 O\n0.938115 0.397105 0.856813 O\n0.944582 0.893040 0.364131 O\n0.943791 0.910478 0.858405 O\n0.325936 0.302728 0.139169 O\n0.338963 0.283400 0.638649 O\n0.330319 0.799937 0.139959 O\n0.338589 0.775515 0.639258 O\n0.833141 0.299422 0.138567 O\n0.847849 0.276563 0.638313 O\n0.833028 0.801817 0.140528 O\n0.839614 0.784715 0.642186 O\n0.204170 0.223587 0.364254 O\n0.191841 0.213105 0.857621 O\n0.202628 0.709646 0.365218 O\n0.188522 0.692621 0.856262 O\n0.708725 0.207638 0.364744 O\n0.702316 0.198015 0.856821 O\n0.700189 0.704034 0.365052 O\n0.683678 0.707466 0.857013 O\n0.441576 0.071209 0.267170 O\n0.418400 0.069181 0.750619 O\n0.440686 0.545815 0.253446 O\n0.417631 0.541738 0.730969 O\n0.943199 0.068300 0.269405 O\n0.922315 0.065267 0.750062 O\n0.938109 0.566149 0.266980 O\n0.916675 0.544707 0.729042 O\n0.188824 0.448582 0.267690 O\n0.171674 0.433297 0.751554 O\n0.186606 0.956234 0.251565 O\n0.166007 0.937841 0.729660 O\n0.692218 0.448210 0.252817 O\n0.671900 0.435521 0.733281 O\n0.688739 0.952410 0.252229 O\n0.665825 0.933473 0.746977 O\n",
"nsites": 144,
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"elements": [
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"Mo",
"W",
"O"
],
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"volume": 2093.302770447732,
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"formula_full": "K16 Na16 Mo24 W8 O80",
"formula_reduced": "K2Na2Mo3WO10",
"formula_anonymous": "AB2C2D3E10",
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},
{
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