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{
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{
"id": "mp-1032239",
"created_at": "2022-09-04T14:46:07.255092Z",
"structure_string": "Hf1 Mg6 Cu1 O8\n1.0\n8.962619 -0.000000 0.000000\n0.000000 4.287208 0.000000\n0.000000 0.000000 4.287208\nHf Mg Cu O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259883 -0.000000 0.500000 Mg\n0.740117 0.000000 0.500000 Mg\n0.259883 0.500000 -0.000000 Mg\n0.740117 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n0.271099 -0.000000 0.000000 O\n0.728901 0.000000 -0.000000 O\n0.250219 0.500000 0.500000 O\n0.749781 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Hf1 Mg6 Cu1 O8",
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},
{
"id": "mp-1221424",
"created_at": "2022-09-04T14:46:07.257925Z",
"structure_string": "Na4 Ta6 Se12\n1.0\n15.443276 -3.040565 0.000000\n15.443276 3.040565 0.000000\n14.844632 0.000000 5.232277\nNa Ta Se\n4 6 12\ndirect\n0.416699 0.416699 0.416699 Na\n0.083366 0.083366 0.083366 Na\n0.916634 0.916634 0.916634 Na\n0.583301 0.583301 0.583301 Na\n0.833240 0.833240 0.833240 Ta\n0.166760 0.166760 0.166760 Ta\n0.500000 0.500000 0.500000 Ta\n0.333724 0.666276 0.000000 Ta\n0.000000 0.333724 0.666276 Ta\n0.666276 0.000000 0.333724 Ta\n0.465529 0.128814 0.797203 Se\n0.797203 0.465529 0.128814 Se\n0.128814 0.797203 0.465529 Se\n0.202797 0.871186 0.534471 Se\n0.534471 0.202797 0.871186 Se\n0.871186 0.534471 0.202797 Se\n0.370439 0.035075 0.702807 Se\n0.702807 0.370439 0.035075 Se\n0.035075 0.702807 0.370439 Se\n0.297193 0.964925 0.629561 Se\n0.629561 0.297193 0.964925 Se\n0.964925 0.629561 0.297193 Se\n",
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"density": 7.181705316769719,
"density_atomic": 0.04477217908416632,
"volume": 491.3765746948041,
"volume_molar": 13.450631358994384,
"formula_full": "Na4 Ta6 Se12",
"formula_reduced": "Na2(TaSe2)3",
"formula_anonymous": "A2B3C6",
"energy": -144.78741130999998,
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"updated_at": "2021-11-28T01:37:22.978000Z",
"spacegroup": 155
},
{
"id": "mp-1022477",
"created_at": "2022-09-04T14:46:07.266327Z",
"structure_string": "Mg12 Zr2 Mo2\n1.0\n5.052454 0.000000 0.000000\n0.000000 5.840102 0.000000\n0.000000 0.000000 11.311303\nMg Zr Mo\n12 2 2\ndirect\n0.500000 0.249508 0.424129 Mg\n0.500000 0.750492 0.424129 Mg\n0.000000 0.742131 0.084626 Mg\n0.000000 0.257869 0.084626 Mg\n0.000000 0.000000 0.326054 Mg\n0.000000 0.500000 0.311611 Mg\n0.500000 0.749508 0.924129 Mg\n0.500000 0.250492 0.924129 Mg\n0.000000 0.242131 0.584626 Mg\n0.000000 0.757869 0.584626 Mg\n0.000000 0.500000 0.826054 Mg\n0.000000 0.000000 0.811611 Mg\n0.500000 0.000000 0.173965 Zr\n0.500000 0.500000 0.673965 Zr\n0.500000 0.500000 0.170857 Mo\n0.500000 0.000000 0.670857 Mo\n",
"nsites": 16,
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"elements": [
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"Zr",
"Mo"
],
"chemical_system": "Mg-Mo-Zr",
"density": 3.3134472787159805,
"density_atomic": 0.04793851161321172,
"volume": 333.760883714847,
"volume_molar": 12.562218886955003,
"formula_full": "Mg12 Zr2 Mo2",
"formula_reduced": "Mg6ZrMo",
"formula_anonymous": "ABC6",
"energy": -54.49830347,
"energy_per_atom": -3.406143966875,
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"updated_at": "2021-11-28T01:37:20.930000Z",
"spacegroup": 38
},
{
"id": "mp-1216926",
"created_at": "2022-09-04T14:46:07.268825Z",
"structure_string": "Tm6 Ga17 Pt5\n1.0\n4.239936 0.000000 0.000000\n-2.119968 -6.101361 4.917781\n-2.119968 -6.118415 -14.776399\nTm Ga Pt\n6 17 5\ndirect\n0.496895 0.246929 0.746862 Tm\n0.503105 0.753071 0.253138 Tm\n0.806385 0.707962 0.904809 Tm\n0.820274 0.231444 0.409104 Tm\n0.179726 0.768556 0.590896 Tm\n0.193615 0.292038 0.095191 Tm\n0.638258 0.316539 0.959978 Ga\n0.631459 0.806383 0.456535 Ga\n0.368541 0.193617 0.543465 Ga\n0.361742 0.683461 0.040022 Ga\n0.631805 0.588370 0.675239 Ga\n0.637018 0.097144 0.176892 Ga\n0.362982 0.902856 0.823108 Ga\n0.368195 0.411630 0.324761 Ga\n0.833451 0.063072 0.603830 Ga\n0.845769 0.583284 0.108253 Ga\n0.154231 0.416716 0.891747 Ga\n0.166549 0.936928 0.396170 Ga\n0.838435 0.942099 0.734771 Ga\n0.839449 0.446585 0.232313 Ga\n0.160551 0.553415 0.767687 Ga\n0.161565 0.057901 0.265229 Ga\n0.500000 0.000000 0.000000 Ga\n0.998421 0.393129 0.603714 Pt\n0.001789 0.906570 0.097008 Pt\n0.998211 0.093430 0.902992 Pt\n0.001579 0.606871 0.396286 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 28,
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"elements": [
"Tm",
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Tm",
"density": 10.338852768109817,
"density_atomic": 0.05492007111048546,
"volume": 509.83182348163746,
"volume_molar": 10.965282160478194,
"formula_full": "Tm6 Ga17 Pt5",
"formula_reduced": "Tm6Ga17Pt5",
"formula_anonymous": "A5B6C17",
"energy": -128.07833791,
"energy_per_atom": -4.574226353928571,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:22.780000Z",
"spacegroup": 12
},
{
"id": "mp-999060",
"created_at": "2022-09-04T14:46:07.806201Z",
"structure_string": "Ti2 Co1 Si1\n1.0\n0.000000 3.014581 3.014581\n3.014581 0.000000 3.014581\n3.014581 3.014581 0.000000\nTi Co Si\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Si\n",
"nsites": 4,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Co-Si-Ti",
"density": 5.538625732766032,
"density_atomic": 0.07300441460784314,
"volume": 54.79120710010138,
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"formula_full": "Ti2 Co1 Si1",
"formula_reduced": "Ti2CoSi",
"formula_anonymous": "ABC2",
"energy": -29.71037821,
"energy_per_atom": -7.4275945525,
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"updated_at": "2021-11-28T01:37:21.718000Z",
"spacegroup": 216
},
{
"id": "mp-1211795",
"created_at": "2022-09-04T14:46:07.275529Z",
"structure_string": "K2 Na2 Si10 Sn2 W6 O26\n1.0\n8.177344 5.336801 0.000000\n-8.177344 5.336801 0.000000\n0.000000 2.535046 9.001331\nK Na Si Sn W O\n2 2 10 2 6 26\ndirect\n0.602096 0.602096 0.116282 K\n0.397904 0.397904 0.883718 K\n0.873748 0.126252 0.000000 Na\n0.126252 0.873748 0.000000 Na\n0.316104 0.116809 0.244804 Si\n0.683896 0.883191 0.755196 Si\n0.883191 0.683896 0.755196 Si\n0.116809 0.316104 0.244804 Si\n0.811012 0.188988 0.500000 Si\n0.188988 0.811012 0.500000 Si\n0.657425 0.231031 0.228033 Si\n0.342575 0.768969 0.771967 Si\n0.768969 0.342575 0.771967 Si\n0.231031 0.657425 0.228033 Si\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.898159 0.898159 0.272591 W\n0.101841 0.101841 0.727409 W\n0.551162 0.736297 0.424092 W\n0.448838 0.263703 0.575908 W\n0.263703 0.448838 0.575908 W\n0.736297 0.551162 0.424092 W\n0.687533 0.182154 0.396226 O\n0.312467 0.817846 0.603774 O\n0.817846 0.312467 0.603774 O\n0.182154 0.687533 0.396226 O\n0.780421 0.780421 0.767354 O\n0.219579 0.219579 0.232646 O\n0.403943 0.783892 0.143340 O\n0.596057 0.216108 0.856660 O\n0.216108 0.596057 0.856660 O\n0.783892 0.403943 0.143340 O\n0.640537 0.092440 0.144004 O\n0.359463 0.907560 0.855996 O\n0.907560 0.359463 0.855996 O\n0.092440 0.640537 0.144004 O\n0.322523 0.047644 0.098252 O\n0.677477 0.952356 0.901748 O\n0.952356 0.677477 0.901748 O\n0.047644 0.322523 0.098252 O\n0.757313 0.017229 0.600430 O\n0.242687 0.982771 0.399570 O\n0.982771 0.242687 0.399570 O\n0.017229 0.757313 0.600430 O\n0.488977 0.240312 0.253002 O\n0.511023 0.759688 0.746998 O\n0.759688 0.511023 0.746998 O\n0.240312 0.488977 0.253002 O\n",
"nsites": 48,
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"elements": [
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"Si",
"Sn",
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],
"chemical_system": "K-Na-O-Si-Sn-W",
"density": 4.568455700008188,
"density_atomic": 0.061095782690988726,
"volume": 785.6516094208205,
"volume_molar": 9.856884542193173,
"formula_full": "K2 Na2 Si10 Sn2 W6 O26",
"formula_reduced": "KNaSi5SnW3O13",
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"energy": -361.95779295,
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{
"id": "mp-560761",
"created_at": "2022-09-04T14:46:07.279143Z",
"structure_string": "Rb2 Ga6 P12 O40\n1.0\n5.076514 -6.638100 0.000000\n5.076514 6.638100 0.000000\n0.000000 0.000000 12.219339\nRb Ga P O\n2 6 12 40\ndirect\n0.473623 0.473623 0.000000 Rb\n0.526377 0.526377 0.500000 Rb\n0.706281 0.293720 0.750000 Ga\n0.864525 0.864525 0.000000 Ga\n0.293719 0.706280 0.250000 Ga\n0.243695 0.756305 0.750000 Ga\n0.756305 0.243695 0.250000 Ga\n0.135475 0.135475 0.500000 Ga\n0.149847 0.741127 0.487867 P\n0.697030 0.825643 0.223288 P\n0.093875 0.367379 0.817030 P\n0.906125 0.632621 0.317030 P\n0.174357 0.302970 0.276712 P\n0.632621 0.906125 0.682970 P\n0.850153 0.258873 0.987867 P\n0.302970 0.174357 0.723288 P\n0.258873 0.850153 0.012133 P\n0.825643 0.697030 0.776712 P\n0.367379 0.093875 0.182970 P\n0.741127 0.149847 0.512133 P\n0.949594 0.334066 0.739691 O\n0.749428 0.737616 0.886486 O\n0.010345 0.730992 0.790559 O\n0.210365 0.172238 0.186254 O\n0.768001 0.476069 0.301480 O\n0.172238 0.210365 0.813746 O\n0.034787 0.362357 0.942592 O\n0.637643 0.965213 0.557408 O\n0.678652 0.161367 0.397352 O\n0.728726 0.531077 0.732833 O\n0.723820 0.304332 0.912022 O\n0.922838 0.146300 0.521810 O\n0.362357 0.034787 0.057408 O\n0.523931 0.231999 0.198520 O\n0.146300 0.922838 0.478190 O\n0.531077 0.728726 0.267167 O\n0.853700 0.077162 0.978190 O\n0.269008 0.989655 0.709441 O\n0.321348 0.838633 0.897352 O\n0.077162 0.853700 0.021810 O\n0.250572 0.262384 0.386486 O\n0.695668 0.276180 0.587978 O\n0.838633 0.321348 0.102648 O\n0.827762 0.789635 0.313746 O\n0.050406 0.665934 0.239691 O\n0.730992 0.010345 0.209441 O\n0.231999 0.523931 0.801480 O\n0.262384 0.250572 0.613514 O\n0.304332 0.723820 0.087978 O\n0.334066 0.949594 0.260309 O\n0.476069 0.768001 0.698520 O\n0.789635 0.827762 0.686254 O\n0.271274 0.468923 0.232833 O\n0.161367 0.678652 0.602648 O\n0.276180 0.695668 0.412022 O\n0.665934 0.050406 0.760309 O\n0.989655 0.269008 0.290559 O\n0.965213 0.637643 0.442592 O\n0.468923 0.271274 0.767167 O\n0.737616 0.749428 0.113514 O\n",
"nsites": 60,
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],
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"density_atomic": 0.07285580519989769,
"volume": 823.5445320434707,
"volume_molar": 8.265835156823519,
"formula_full": "Rb2 Ga6 P12 O40",
"formula_reduced": "RbGa3(P3O10)2",
"formula_anonymous": "AB3C6D20",
"energy": -439.27914382,
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"updated_at": "2021-11-28T01:37:26.649000Z",
"spacegroup": 20
},
{
"id": "mp-755247",
"created_at": "2022-09-04T14:46:07.281340Z",
"structure_string": "Li8 Mn2 W6 O24\n1.0\n5.095538 -4.986313 0.000163\n-0.058367 -5.047981 8.888677\n-5.215310 -5.112175 -0.001618\nLi Mn W O\n8 2 6 24\ndirect\n0.143530 0.711993 0.144088 Li\n0.643529 0.711989 0.644088 Li\n0.832545 0.834441 0.832738 Li\n0.332558 0.834422 0.332737 Li\n0.578521 0.342309 0.078861 Li\n0.078506 0.342364 0.578819 Li\n0.402377 0.194992 0.902568 Li\n0.902344 0.194994 0.402556 Li\n0.448226 0.103435 0.448175 Mn\n0.948528 0.103851 0.948070 Mn\n0.193123 0.613456 0.693331 W\n0.693129 0.613447 0.193358 W\n0.283643 0.932309 0.783740 W\n0.050164 0.399842 0.050304 W\n0.550158 0.399797 0.550300 W\n0.783663 0.932429 0.283603 W\n0.313571 0.268074 0.153395 O\n0.813734 0.268161 0.653307 O\n0.418515 0.268260 0.578252 O\n0.918472 0.268280 0.078256 O\n0.151662 0.580667 0.965106 O\n0.651653 0.580672 0.465106 O\n0.267472 0.579801 0.454710 O\n0.767450 0.579808 0.954712 O\n0.047740 0.899289 0.860983 O\n0.547740 0.899290 0.360985 O\n0.052729 0.898650 0.239565 O\n0.552738 0.898658 0.739509 O\n0.089063 0.433965 0.774143 O\n0.589114 0.433937 0.274127 O\n0.478108 0.434089 0.792089 O\n0.978096 0.434093 0.292087 O\n0.251066 0.073414 0.898177 O\n0.751007 0.073424 0.398175 O\n0.676064 0.073380 0.028208 O\n0.175980 0.073277 0.528268 O\n0.930847 0.749375 0.575784 O\n0.430780 0.749377 0.075797 O\n0.320402 0.749077 0.675427 O\n0.820374 0.749077 0.175414 O\n",
"nsites": 40,
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"formula_full": "Li8 Mn2 W6 O24",
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{
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