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{
"id": "mp-1095996",
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"structure_string": "Hf1 Tc2 Ge1\n1.0\n-4.709307 5.597089 7.914488\n4.709307 -5.597089 7.914488\n4.709307 5.597089 -7.914488\nHf Tc Ge\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.253218 0.253218 Tc\n0.000000 0.746782 0.746782 Tc\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.682120 -0.002527 -0.017729\n-2.834042 5.054918 -0.235365\n0.110186 -0.394884 15.139646\nBa Mg Ir O\n6 1 6 18\ndirect\n0.004423 0.998007 0.755380 Ba\n0.973845 0.930229 0.256689 Ba\n0.350243 0.696363 0.892416 Ba\n0.336739 0.653289 0.594329 Ba\n0.718667 0.439906 0.043346 Ba\n0.647044 0.270853 0.427497 Ba\n0.617684 0.213133 0.203518 Mg\n0.034565 0.064171 0.005057 Ir\n0.989767 0.956094 0.502037 Ir\n0.345341 0.682171 0.157776 Ir\n0.308980 0.596002 0.348936 Ir\n0.674691 0.340177 0.840045 Ir\n0.669719 0.321375 0.653912 Ir\n0.129501 0.221546 0.400500 O\n0.730458 0.978278 0.106844 O\n0.853638 0.697334 0.601588 O\n0.325068 0.153678 0.910217 O\n0.255499 0.978009 0.105920 O\n0.121453 0.714411 0.443193 O\n0.826485 0.148361 0.911989 O\n0.864494 0.192872 0.566375 O\n0.622753 0.721147 0.440419 O\n0.226437 0.455974 0.044638 O\n0.346957 0.184974 0.567256 O\n0.856502 0.707818 0.912597 O\n0.518180 0.474697 0.749201 O\n0.475590 0.474102 0.238409 O\n0.523555 0.032186 0.742307 O\n0.969302 0.474683 0.749732 O\n0.468911 0.923778 0.277803 O\n0.015589 0.471052 0.242040 O\n",
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"density": 8.756017758961084,
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"volume": 434.20433135410605,
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"formula_full": "Ba6 Mg1 Ir6 O18",
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"energy": -214.48946198,
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"updated_at": "2021-11-28T01:34:57.989000Z",
"spacegroup": 1
},
{
"id": "mp-1225650",
"created_at": "2022-09-04T14:40:34.858035Z",
"structure_string": "Er4 Zr3 O12\n1.0\n4.877588 2.775400 3.030579\n-4.887141 2.821450 3.003480\n0.035050 -5.693885 3.106639\nEr Zr O\n4 3 12\ndirect\n0.389439 0.698606 0.863051 Er\n0.692117 0.861898 0.390635 Er\n0.610561 0.301394 0.136949 Er\n0.307883 0.138102 0.609365 Er\n0.000000 0.000000 0.000000 Zr\n0.853974 0.393260 0.679186 Zr\n0.146026 0.606740 0.320814 Zr\n0.037068 0.677555 0.898644 O\n0.683567 0.928550 0.059005 O\n0.921235 0.077530 0.689036 O\n0.962932 0.322445 0.101356 O\n0.316433 0.071450 0.940995 O\n0.078765 0.922470 0.310964 O\n0.591762 0.185465 0.436753 O\n0.172615 0.429057 0.571689 O\n0.414488 0.577178 0.179347 O\n0.408238 0.814535 0.563247 O\n0.827385 0.570943 0.428311 O\n0.585512 0.422822 0.820653 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Zr",
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],
"chemical_system": "Er-O-Zr",
"density": 7.4584368588843315,
"density_atomic": 0.07520919840336913,
"volume": 252.6286731324723,
"volume_molar": 8.007186471661992,
"formula_full": "Er4 Zr3 O12",
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"formula_anonymous": "A3B4C12",
"energy": -178.65874171000002,
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"spacegroup": 2
},
{
"id": "mp-27450",
"created_at": "2022-09-04T14:40:34.875653Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n13.880511 0.000000 0.000000\n0.000000 4.276806 0.000000\n0.000000 1.579173 8.825017\nK Cu Cl\n4 4 12\ndirect\n0.832480 0.779312 0.441285 K\n0.332480 0.220688 0.058715 K\n0.167520 0.220688 0.558715 K\n0.667520 0.779312 0.941285 K\n0.549767 0.242364 0.345096 Cu\n0.049767 0.757636 0.154904 Cu\n0.450233 0.757636 0.654904 Cu\n0.950233 0.242364 0.845096 Cu\n0.991020 0.337646 0.321811 Cl\n0.098245 0.167497 0.964655 Cl\n0.401755 0.167497 0.464655 Cl\n0.901755 0.832503 0.035345 Cl\n0.801528 0.277693 0.739850 Cl\n0.301528 0.722307 0.760150 Cl\n0.198472 0.722307 0.260150 Cl\n0.491020 0.662354 0.178189 Cl\n0.008980 0.662354 0.678189 Cl\n0.508980 0.337646 0.821811 Cl\n0.698472 0.277693 0.239850 Cl\n0.598245 0.832503 0.535345 Cl\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cl-Cu-K",
"density": 2.649852352891438,
"density_atomic": 0.03817591365266505,
"volume": 523.8905395157138,
"volume_molar": 15.774712858979855,
"formula_full": "K4 Cu4 Cl12",
"formula_reduced": "KCuCl3",
"formula_anonymous": "ABC3",
"energy": -72.28260668,
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"updated_at": "2021-11-28T01:35:03.459000Z",
"spacegroup": 14
},
{
"id": "mp-1110998",
"created_at": "2022-09-04T14:40:35.047094Z",
"structure_string": "Na2 Li1 As1 F6\n1.0\n0.000000 4.057543 4.057543\n4.057543 0.000000 4.057543\n4.057543 4.057543 0.000000\nNa Li As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 As\n0.747575 0.252425 0.252425 F\n0.252425 0.252425 0.747575 F\n0.252425 0.747575 0.747575 F\n0.252425 0.747575 0.252425 F\n0.747575 0.252425 0.747575 F\n0.747575 0.747575 0.252425 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "As-F-Li-Na",
"density": 3.0056920187444414,
"density_atomic": 0.07484807088012664,
"volume": 133.60397779677658,
"volume_molar": 8.045819603881032,
"formula_full": "Na2 Li1 As1 F6",
"formula_reduced": "Na2LiAsF6",
"formula_anonymous": "ABC2D6",
"energy": -47.7300409,
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"updated_at": "2021-11-28T01:35:01.213000Z",
"spacegroup": 225
},
{
"id": "mp-998604",
"created_at": "2022-09-04T14:40:35.072314Z",
"structure_string": "Rb2 Pb2 Cl6\n1.0\n2.167136 -7.227711 0.000000\n2.167136 7.227711 0.000000\n0.000000 0.000000 10.753737\nRb Pb Cl\n2 2 6\ndirect\n0.747808 0.252192 0.750000 Rb\n0.252192 0.747808 0.250000 Rb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.632503 0.367497 0.443931 Cl\n0.367497 0.632503 0.943931 Cl\n0.632503 0.367497 0.056069 Cl\n0.367497 0.632503 0.556069 Cl\n0.074908 0.925092 0.750000 Cl\n0.925092 0.074908 0.250000 Cl\n",
"nsites": 10,
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"elements": [
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"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 3.933732341279314,
"density_atomic": 0.02968408372512193,
"volume": 336.88087166850636,
"volume_molar": 20.287440285392414,
"formula_full": "Rb2 Pb2 Cl6",
"formula_reduced": "RbPbCl3",
"formula_anonymous": "ABC3",
"energy": -39.14520416,
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"spacegroup": 63
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{
"id": "mp-759450",
"created_at": "2022-09-04T14:40:34.841532Z",
"structure_string": "Sb20 O28 F4\n1.0\n-2.642702 7.832494 11.841961\n2.642702 -7.832494 11.841961\n2.642702 7.832494 -11.841961\nSb O F\n20 28 4\ndirect\n0.725543 0.772981 0.884381 Sb\n0.611399 0.158837 0.384380 Sb\n0.774457 0.658837 0.047438 Sb\n0.888601 0.272981 0.547438 Sb\n0.010732 0.996194 0.144268 Sb\n0.148075 0.503806 0.514538 Sb\n0.510732 0.366464 0.014538 Sb\n0.648075 0.133536 0.644268 Sb\n0.951767 0.201767 0.750000 Sb\n0.451767 0.701767 0.750000 Sb\n0.548233 0.298233 0.250000 Sb\n0.048233 0.798233 0.250000 Sb\n0.351925 0.866464 0.355732 Sb\n0.989268 0.003806 0.855732 Sb\n0.489268 0.633536 0.985462 Sb\n0.851925 0.496194 0.485462 Sb\n0.225543 0.341163 0.952562 Sb\n0.111399 0.727019 0.452562 Sb\n0.388601 0.841163 0.615619 Sb\n0.274457 0.227019 0.115620 Sb\n0.584291 0.528683 0.604600 O\n0.575916 0.020309 0.104600 O\n0.578752 0.748854 0.022286 O\n0.773432 0.443534 0.522286 O\n0.904356 0.862628 0.881408 O\n0.518780 0.977052 0.381408 O\n0.750000 0.043394 0.293394 O\n0.750000 0.543394 0.793394 O\n0.981220 0.362628 0.458272 O\n0.595644 0.477052 0.958272 O\n0.921248 0.943534 0.170102 O\n0.726568 0.248854 0.670102 O\n0.915709 0.520309 0.944393 O\n0.924084 0.028683 0.444393 O\n0.075916 0.971317 0.555607 O\n0.084291 0.479691 0.055607 O\n0.273432 0.751146 0.329898 O\n0.078752 0.056466 0.829898 O\n0.018780 0.637372 0.541728 O\n0.404356 0.522948 0.041728 O\n0.250000 0.956606 0.706606 O\n0.250000 0.456606 0.206606 O\n0.481220 0.022948 0.618592 O\n0.095644 0.137372 0.118592 O\n0.226568 0.556466 0.477714 O\n0.421248 0.251146 0.977714 O\n0.415709 0.471317 0.395400 O\n0.424084 0.979691 0.895400 O\n0.903617 0.653617 0.250000 F\n0.403617 0.153617 0.250000 F\n0.596383 0.846383 0.750000 F\n0.096383 0.346383 0.750000 F\n",
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{
"id": "mp-1517766",
"created_at": "2022-09-04T14:40:34.845716Z",
"structure_string": "Sr2 Tb1 Sn1 O6\n1.0\n-0.000000 -4.264984 -4.264984\n4.264984 0.000000 -4.264984\n4.264984 -4.264984 0.000000\nSr Tb Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 -0.000000 Sn\n0.759264 0.240736 0.240736 O\n0.240736 0.759264 0.759264 O\n0.759264 0.240736 0.759264 O\n0.240736 0.759264 0.240736 O\n0.759264 0.759264 0.240736 O\n0.240736 0.240736 0.759264 O\n",
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"formula_full": "Sr2 Tb1 Sn1 O6",
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},
{
"id": "mp-1095353",
"created_at": "2022-09-04T14:40:34.857673Z",
"structure_string": "Ir4 O8\n1.0\n4.942579 0.000000 0.000000\n0.000000 4.942579 0.000000\n0.000000 0.000000 4.942579\nIr O\n4 8\ndirect\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.152166 0.847834 0.347834 O\n0.847834 0.347834 0.152166 O\n0.347834 0.152166 0.847834 O\n0.652166 0.652166 0.652166 O\n0.847834 0.152166 0.652166 O\n0.152166 0.652166 0.847834 O\n0.652166 0.847834 0.152166 O\n0.347834 0.347834 0.347834 O\n",
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{
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},
{
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{
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}