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{
"id": "mp-1016120",
"created_at": "2022-09-04T14:39:33.474613Z",
"structure_string": "K4 Mn4 O8\n1.0\n2.942781 0.000000 0.000000\n0.000000 6.360110 0.000000\n0.000000 0.000000 13.097460\nK Mn O\n4 4 8\ndirect\n0.750000 0.516411 0.637545 K\n0.750000 0.983589 0.137545 K\n0.250000 0.483589 0.362455 K\n0.250000 0.016411 0.862455 K\n0.750000 0.009278 0.601474 Mn\n0.250000 0.990722 0.398526 Mn\n0.250000 0.509278 0.898526 Mn\n0.750000 0.490722 0.101474 Mn\n0.250000 0.868545 0.671452 O\n0.750000 0.131455 0.328548 O\n0.750000 0.368545 0.828548 O\n0.250000 0.631455 0.171452 O\n0.250000 0.183674 0.546208 O\n0.750000 0.816326 0.453792 O\n0.250000 0.316326 0.046208 O\n0.750000 0.683674 0.953792 O\n",
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{
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"updated_at": "2021-11-28T01:34:31.422000Z",
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},
{
"id": "mp-752619",
"created_at": "2022-09-04T14:39:33.421687Z",
"structure_string": "Li2 V2 F6\n1.0\n5.619684 0.000000 0.000000\n0.000000 3.269829 0.000000\n0.000000 1.639779 6.500004\nLi V F\n2 2 6\ndirect\n0.250000 0.927998 0.127676 Li\n0.750000 0.072002 0.872324 Li\n0.250000 0.665022 0.666860 V\n0.750000 0.334978 0.333140 V\n0.997019 0.836654 0.329213 F\n0.502981 0.836654 0.329213 F\n0.250000 0.499673 0.984526 F\n0.750000 0.500327 0.015474 F\n0.497019 0.163346 0.670787 F\n0.002981 0.163346 0.670787 F\n",
"nsites": 10,
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"elements": [
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],
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{
"id": "mp-42264",
"created_at": "2022-09-04T14:39:33.442690Z",
"structure_string": "K8 Mn4 H16 Cl16 O8\n1.0\n6.201770 -0.020130 -2.565862\n2.764441 5.551617 2.565895\n6.820839 -11.056101 16.572463\nK Mn H Cl O\n8 4 16 16 8\ndirect\n0.999914 0.500047 0.625008 K\n0.999932 0.500092 0.125019 K\n0.499909 0.000106 0.875032 K\n0.499855 0.000011 0.374991 K\n0.000074 0.500096 0.374984 K\n0.999877 0.500014 0.875030 K\n0.499934 0.000057 0.625005 K\n0.499828 0.000112 0.125007 K\n0.000192 0.999815 0.499838 Mn\n0.500004 0.499981 0.750004 Mn\n0.999919 0.000050 0.999990 Mn\n0.500528 0.499791 0.250008 Mn\n0.738113 0.411826 0.499997 H\n0.738199 0.411723 0.000004 H\n0.238053 0.911894 0.750010 H\n0.238263 0.911653 0.250009 H\n0.336755 0.663231 0.537521 H\n0.336726 0.663255 0.037510 H\n0.836704 0.163274 0.787512 H\n0.836981 0.163021 0.287547 H\n0.336789 0.663200 0.462492 H\n0.336899 0.663077 0.962474 H\n0.836702 0.163279 0.712494 H\n0.836927 0.163074 0.212489 H\n0.588186 0.261871 0.499997 H\n0.588249 0.261799 0.000003 H\n0.088091 0.761930 0.750011 H\n0.088439 0.761669 0.250009 H\n0.491707 0.508318 0.371809 Cl\n0.491573 0.508408 0.871789 Cl\n0.991628 0.008355 0.621803 Cl\n0.991587 0.008377 0.121740 Cl\n0.764844 0.748166 0.500007 Cl\n0.764834 0.748131 0.999968 Cl\n0.264804 0.248181 0.750021 Cl\n0.264979 0.248207 0.250021 Cl\n0.251823 0.235142 0.500006 Cl\n0.251822 0.235118 0.999969 Cl\n0.751807 0.735173 0.750021 Cl\n0.751915 0.735174 0.250021 Cl\n0.491595 0.508392 0.628222 Cl\n0.491705 0.508337 0.128209 Cl\n0.991646 0.008322 0.878150 Cl\n0.991571 0.008402 0.378218 Cl\n0.266135 0.733851 0.499997 O\n0.266202 0.733792 0.999975 O\n0.766044 0.233937 0.750009 O\n0.766370 0.233626 0.250021 O\n0.733781 0.266215 0.500017 O\n0.733859 0.266111 0.999978 O\n0.233686 0.766299 0.750013 O\n0.234037 0.766019 0.250022 O\n",
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"elements": [
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"H",
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"O"
],
"chemical_system": "Cl-H-K-Mn-O",
"density": 2.238657463668918,
"density_atomic": 0.056357711085566704,
"volume": 922.6776424800063,
"volume_molar": 10.68556661369145,
"formula_full": "K8 Mn4 H16 Cl16 O8",
"formula_reduced": "K2MnH4(Cl2O)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -255.52700056,
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"updated_at": "2021-11-28T01:34:39.048000Z",
"spacegroup": 121
},
{
"id": "mp-7845",
"created_at": "2022-09-04T14:39:33.447553Z",
"structure_string": "Zn6 As4\n1.0\n5.955995 0.000000 0.000000\n0.000000 5.955995 0.000000\n0.000000 0.000000 5.955995\nZn As\n6 4\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.250000 0.250000 0.250000 As\n0.750000 0.250000 0.750000 As\n0.750000 0.750000 0.250000 As\n0.250000 0.750000 0.750000 As\n",
"nsites": 10,
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"density": 5.4397673194003255,
"density_atomic": 0.04733005689365548,
"volume": 211.28223070740665,
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"formula_full": "Zn6 As4",
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"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:34:36.124000Z",
"spacegroup": 224
},
{
"id": "mp-1275133",
"created_at": "2022-09-04T14:39:33.447999Z",
"structure_string": "Mn4 Zn8 Sb4 O24\n1.0\n5.364815 -0.170352 -0.000013\n-0.379732 10.634701 -0.000050\n-0.000019 -0.000036 7.668342\nMn Zn Sb O\n4 8 4 24\ndirect\n0.500019 0.500043 0.500033 Mn\n0.500145 0.499975 0.999997 Mn\n0.499842 0.000035 0.499973 Mn\n0.499892 0.999922 0.000212 Mn\n0.521378 0.276456 0.750001 Zn\n0.521370 0.776489 0.749972 Zn\n0.478681 0.223556 0.249975 Zn\n0.478636 0.723485 0.250001 Zn\n0.040995 0.006996 0.749988 Zn\n0.040935 0.507012 0.749982 Zn\n0.958982 0.493012 0.249982 Zn\n0.959039 0.992995 0.249983 Zn\n0.000060 0.250022 0.499985 Sb\n0.000026 0.750015 0.499984 Sb\n0.999989 0.249995 0.999974 Sb\n0.999960 0.749990 0.999975 Sb\n0.871331 0.294726 0.249989 O\n0.871322 0.794725 0.249988 O\n0.128684 0.205274 0.749989 O\n0.128680 0.705268 0.749988 O\n0.399075 0.459199 0.749995 O\n0.399095 0.959203 0.750014 O\n0.600939 0.040813 0.250018 O\n0.600905 0.540799 0.249989 O\n0.330373 0.338753 0.436647 O\n0.330350 0.838722 0.436639 O\n0.669649 0.161261 0.936667 O\n0.669637 0.661244 0.936631 O\n0.330331 0.338714 0.063361 O\n0.330311 0.838687 0.063403 O\n0.669682 0.161291 0.563373 O\n0.669686 0.661294 0.563348 O\n0.155590 0.096086 0.070584 O\n0.155574 0.596089 0.070578 O\n0.844421 0.403921 0.570575 O\n0.844420 0.903919 0.570569 O\n0.155591 0.096091 0.429402 O\n0.155576 0.596096 0.429408 O\n0.844413 0.403915 0.929409 O\n0.844418 0.903910 0.929418 O\n",
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"formula_full": "Mn4 Zn8 Sb4 O24",
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{
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{
"id": "mp-1182783",
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"structure_string": "Bi2 Te3\n1.0\n1.022711 6.375158 28.483073\n-3.461937 4.019199 8.793587\n-1.848092 -5.649681 -13.642466\nBi Te\n2 3\ndirect\n0.240522 0.520504 0.000000 Bi\n0.759478 0.479496 0.000000 Bi\n0.000000 0.000000 0.000000 Te\n0.405872 0.322199 0.000000 Te\n0.594128 0.677801 0.000000 Te\n",
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{
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"structure_string": "Hf1 Mg6 B1 O7\n1.0\n8.820571 -0.000000 0.000000\n0.000000 4.322303 0.000000\n0.000000 0.000000 4.322303\nHf Mg B O\n1 6 1 7\ndirect\n-0.012374 0.500000 0.500000 Hf\n0.491291 -0.000000 0.000000 Mg\n0.488844 0.500000 0.500000 Mg\n0.245167 -0.000000 0.500000 Mg\n0.736697 0.000000 0.500000 Mg\n0.245167 0.500000 0.000000 Mg\n0.736697 0.500000 -0.000000 Mg\n0.206959 0.000000 -0.000000 B\n0.715093 -0.000000 0.000000 O\n0.228814 0.500000 0.500000 O\n0.743754 0.500000 0.500000 O\n0.976020 -0.000000 0.500000 O\n0.485926 -0.000000 0.500000 O\n0.976020 0.500000 -0.000000 O\n0.485926 0.500000 -0.000000 O\n",
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{
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{
"id": "mp-1218265",
"created_at": "2022-09-04T14:39:33.424902Z",
"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.789462 1.610662 4.473417\n-5.598671 -3.232463 4.490567\n2.788878 -4.830725 -0.000094\nSr La Cr O\n1 3 4 12\ndirect\n0.500065 0.250017 0.001970 Sr\n0.000034 0.749955 0.496119 La\n0.500021 0.749979 0.000920 La\n0.999851 0.250056 0.500680 La\n0.999711 0.000717 0.999480 Cr\n0.500218 0.001347 0.499610 Cr\n0.000333 0.499274 0.999497 Cr\n0.499721 0.498670 0.499575 Cr\n0.999973 0.749947 0.061068 O\n0.500112 0.249809 0.552968 O\n0.000010 0.250109 0.933337 O\n0.499897 0.750117 0.436350 O\n0.217707 0.535205 0.718289 O\n0.782117 0.964907 0.718064 O\n0.722469 0.023636 0.223328 O\n0.277227 0.476436 0.222784 O\n0.720286 0.536609 0.779537 O\n0.279995 0.963283 0.778998 O\n0.211344 0.027055 0.288791 O\n0.788908 0.472873 0.288634 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"La",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sr",
"density": 6.205251282590264,
"density_atomic": 0.08264587920520848,
"volume": 241.99633656676698,
"volume_molar": 7.28668001104703,
"formula_full": "Sr1 La3 Cr4 O12",
"formula_reduced": "SrLa3Cr4O12",
"formula_anonymous": "AB3C4D12",
"energy": -175.03819628000002,
"energy_per_atom": -8.751909814000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.79819628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0111695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.690000Z",
"spacegroup": 3
},
{
"id": "mp-1078738",
"created_at": "2022-09-04T14:39:33.426811Z",
"structure_string": "Er4 In2 Cu4\n1.0\n7.610232 0.000000 0.000000\n0.000000 7.610232 0.000000\n0.000000 0.000000 3.590087\nEr In Cu\n4 2 4\ndirect\n0.674255 0.174255 0.500000 Er\n0.325745 0.825745 0.500000 Er\n0.174255 0.325745 0.500000 Er\n0.825745 0.674255 0.500000 Er\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.118486 0.618486 0.000000 Cu\n0.881514 0.381514 0.000000 Cu\n0.618486 0.881514 0.000000 Cu\n0.381514 0.118486 0.000000 Cu\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"In",
"Cu"
],
"chemical_system": "Cu-Er-In",
"density": 9.207111347664396,
"density_atomic": 0.04809492299800618,
"volume": 207.9221542867333,
"volume_molar": 12.521364802371455,
"formula_full": "Er4 In2 Cu4",
"formula_reduced": "Er2InCu2",
"formula_anonymous": "AB2C2",
"energy": -44.09395896,
"energy_per_atom": -4.409395896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.09395896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.276000Z",
"spacegroup": 127
}
]
}