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{
"id": "mp-1094008",
"created_at": "2022-09-04T14:48:15.980689Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n12.470362 -1.859971 0.000000\n12.470362 1.859971 0.000000\n12.192945 0.000000 3.209598\nZn Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.761271 0.761271 0.761271 Ga\n0.238729 0.238729 0.238729 Ga\n0.879311 0.879311 0.879311 S\n0.120689 0.120689 0.120689 S\n0.299198 0.299198 0.299198 S\n0.700802 0.700802 0.700802 S\n",
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{
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"structure_string": "Eu4 Zn6 Ge2\n1.0\n0.000000 4.573931 7.881407\n3.799876 0.000000 7.881407\n3.799876 4.573931 0.000000\nEu Zn Ge\n4 6 2\ndirect\n0.758498 0.241502 0.241502 Eu\n0.241502 0.758498 0.758498 Eu\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.336047 0.830435 0.169565 Zn\n0.830435 0.336047 0.663953 Zn\n0.167368 0.167368 0.832632 Zn\n0.832632 0.832632 0.167368 Zn\n0.169565 0.663953 0.336047 Zn\n0.663953 0.169565 0.830435 Zn\n0.664433 0.664433 0.335567 Ge\n0.335567 0.335567 0.664433 Ge\n",
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"elements": [
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],
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"density": 6.943613311170808,
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"volume": 273.9635495320426,
"volume_molar": 13.74872548659327,
"formula_full": "Eu4 Zn6 Ge2",
"formula_reduced": "Eu2Zn3Ge",
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},
{
"id": "mp-808843",
"created_at": "2022-09-04T14:48:15.996961Z",
"structure_string": "V2 O3 F3\n1.0\n5.185264 0.000000 0.000000\n-2.579059 -4.572316 0.000000\n0.021480 2.982946 -4.439797\nV O F\n2 3 3\ndirect\n0.983665 0.053767 0.977613 V\n0.490317 0.088427 0.456404 V\n0.186827 0.410522 0.260766 O\n0.749500 0.543809 0.265841 O\n0.825685 0.550380 0.759225 O\n0.339346 0.983781 0.262240 F\n0.260629 0.413094 0.751094 F\n0.664028 0.956221 0.766818 F\n",
"nsites": 8,
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"elements": [
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"density": 3.263546793335157,
"density_atomic": 0.07600107991473104,
"volume": 105.26166218921563,
"volume_molar": 7.923756829187829,
"formula_full": "V2 O3 F3",
"formula_reduced": "V2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -7.21746077,
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"updated_at": "2021-11-28T01:38:49.182000Z",
"spacegroup": 1
},
{
"id": "mp-568012",
"created_at": "2022-09-04T14:48:16.019339Z",
"structure_string": "Tb2 Zn17\n1.0\n5.112412 -4.487769 0.000000\n5.112412 4.487769 0.000000\n1.172966 0.000000 6.700820\nTb Zn\n2 17\ndirect\n0.334857 0.334857 0.334857 Tb\n0.665143 0.665143 0.665143 Tb\n0.838405 0.351682 0.351682 Zn\n0.000000 0.296834 0.703166 Zn\n0.296834 0.703166 0.000000 Zn\n0.296834 0.000000 0.703166 Zn\n0.000000 0.703166 0.296834 Zn\n0.648318 0.648318 0.161595 Zn\n0.899904 0.899904 0.899904 Zn\n0.703166 0.000000 0.296834 Zn\n0.000000 0.000000 0.500000 Zn\n0.648318 0.161595 0.648318 Zn\n0.161595 0.648318 0.648318 Zn\n0.100096 0.100096 0.100096 Zn\n0.351682 0.838405 0.351682 Zn\n0.351682 0.351682 0.838405 Zn\n0.703166 0.296834 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
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"chemical_system": "Tb-Zn",
"density": 7.721669810382922,
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"volume": 307.4781698418009,
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"formula_full": "Tb2 Zn17",
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"total_magnetization": 3e-06,
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"updated_at": "2021-11-28T01:38:51.308000Z",
"spacegroup": 166
},
{
"id": "mp-1180345",
"created_at": "2022-09-04T14:48:16.056720Z",
"structure_string": "N4 O16\n1.0\n4.969151 0.000000 0.000000\n0.000000 6.126192 0.000000\n0.000000 0.000000 8.129356\nN O\n4 16\ndirect\n0.476687 0.795486 0.408093 N\n0.976687 0.204514 0.591907 N\n0.976687 0.704514 0.908093 N\n0.476687 0.295486 0.091907 N\n0.648468 0.735338 0.513605 O\n0.148468 0.264662 0.486395 O\n0.148468 0.764662 0.013605 O\n0.648468 0.235338 0.986395 O\n0.228719 0.773747 0.441754 O\n0.728719 0.226253 0.558246 O\n0.728719 0.726253 0.941754 O\n0.228719 0.273747 0.058246 O\n0.548694 0.873342 0.271570 O\n0.048694 0.126658 0.728430 O\n0.048694 0.626658 0.771570 O\n0.548694 0.373342 0.228430 O\n0.994432 0.936210 0.238681 O\n0.494432 0.063790 0.761319 O\n0.494432 0.563790 0.738681 O\n0.994432 0.436210 0.261319 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "N-O",
"density": 2.0936240197829776,
"density_atomic": 0.08081668927230426,
"volume": 247.4736366966466,
"volume_molar": 7.451605372881535,
"formula_full": "N4 O16",
"formula_reduced": "NO4",
"formula_anonymous": "AB4",
"energy": -113.70652296,
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"band_gap": 0.3346,
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"updated_at": "2021-11-28T01:40:05.878000Z",
"spacegroup": 33
},
{
"id": "mp-762700",
"created_at": "2022-09-04T14:48:16.127094Z",
"structure_string": "Li2 Ti2 Fe3 O10\n1.0\n5.119132 0.000000 0.000000\n1.145558 5.088524 0.000000\n1.837608 1.567386 7.425597\nLi Ti Fe O\n2 2 3 10\ndirect\n0.541196 0.782124 0.394196 Li\n0.458804 0.217876 0.605804 Li\n0.010274 0.871537 0.682323 Ti\n0.989726 0.128463 0.317677 Ti\n0.500000 0.000000 0.000000 Fe\n0.968272 0.311105 0.892470 Fe\n0.031728 0.688895 0.107530 Fe\n0.217776 0.960767 0.857977 O\n0.773998 0.931463 0.513565 O\n0.784000 0.678847 0.935942 O\n0.285371 0.814011 0.210976 O\n0.175959 0.525437 0.680627 O\n0.824041 0.474563 0.319373 O\n0.714629 0.185989 0.789024 O\n0.216000 0.321153 0.064058 O\n0.226002 0.068537 0.486435 O\n0.782224 0.039233 0.142023 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.7527970776693103,
"density_atomic": 0.0878879612726376,
"volume": 193.42808450481894,
"volume_molar": 6.852065598971732,
"formula_full": "Li2 Ti2 Fe3 O10",
"formula_reduced": "Li2Ti2Fe3O10",
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"energy": -134.35217566,
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"updated_at": "2021-11-28T01:40:07.939000Z",
"spacegroup": 2
},
{
"id": "mp-1520689",
"created_at": "2022-09-04T14:48:16.240854Z",
"structure_string": "Ba1 Sr1 Ti4 O12\n1.0\n5.575787 0.000000 -0.000000\n0.000000 5.575787 0.000000\n0.000000 0.000000 7.879649\nBa Sr Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.748006 Ti\n-0.000000 0.500000 0.251994 Ti\n0.500000 -0.000000 0.748006 Ti\n0.500000 0.000000 0.251994 Ti\n0.247252 0.247252 0.745219 O\n0.247252 0.247252 0.254781 O\n0.752748 0.752748 0.745219 O\n0.752748 0.752748 0.254781 O\n0.752748 0.247252 0.745219 O\n0.752748 0.247252 0.254781 O\n0.247252 0.752748 0.745219 O\n0.247252 0.752748 0.254781 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
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"elements": [
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"density": 4.124056898780956,
"density_atomic": 0.07347731583901981,
"volume": 244.97356489499276,
"volume_molar": 8.195918279314672,
"formula_full": "Ba1 Sr1 Ti4 O12",
"formula_reduced": "BaSrTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.01656803,
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"updated_at": "2021-11-28T01:39:56.618000Z",
"spacegroup": 123
},
{
"id": "mp-1075418",
"created_at": "2022-09-04T14:48:15.925861Z",
"structure_string": "Mg10 Si12\n1.0\n5.055655 0.000000 0.000000\n1.087441 5.874192 0.000000\n1.775823 1.938128 13.799266\nMg Si\n10 12\ndirect\n0.664794 0.929661 0.843780 Mg\n0.747647 0.609284 0.471818 Mg\n0.245033 0.830831 0.356565 Mg\n0.982561 0.209771 0.642122 Mg\n0.088487 0.099968 0.935171 Mg\n0.044191 0.983430 0.149355 Mg\n0.339439 0.306980 0.424027 Mg\n0.169601 0.709897 0.585893 Mg\n0.499974 0.447478 0.899075 Mg\n0.962576 0.526256 0.066801 Mg\n0.441074 0.717544 0.039680 Si\n0.564623 0.087871 0.046878 Si\n0.538161 0.017242 0.597805 Si\n0.872731 0.110345 0.465421 Si\n0.479523 0.153100 0.224005 Si\n0.001211 0.504156 0.805001 Si\n0.419474 0.300544 0.717947 Si\n0.801342 0.661785 0.271380 Si\n0.386203 0.563409 0.209551 Si\n0.661860 0.627211 0.683786 Si\n0.204416 0.847104 0.776938 Si\n0.881681 0.252402 0.290511 Si\n",
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{
"id": "mp-20944",
"created_at": "2022-09-04T14:48:15.938065Z",
"structure_string": "Sr4 Pb2 O8\n1.0\n3.558076 0.000000 0.000000\n0.000000 6.238419 0.000000\n0.000000 0.000000 10.238170\nSr Pb O\n4 2 8\ndirect\n0.500000 0.426667 0.818712 Sr\n0.500000 0.573333 0.181288 Sr\n0.500000 0.926667 0.681288 Sr\n0.500000 0.073333 0.318712 Sr\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.135472 0.806306 O\n0.000000 0.864528 0.193694 O\n0.000000 0.635472 0.693694 O\n0.000000 0.364528 0.306306 O\n0.500000 0.274497 0.551355 O\n0.500000 0.725503 0.448645 O\n0.500000 0.225503 0.051355 O\n0.500000 0.774497 0.948645 O\n",
"nsites": 14,
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"density": 6.524207429649726,
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"volume": 227.2542936725556,
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"formula_full": "Sr4 Pb2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 55
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{
"id": "mp-1044287",
"created_at": "2022-09-04T14:48:15.939093Z",
"structure_string": "Ca4 Co12 O28\n1.0\n5.274128 0.000000 0.000000\n0.000000 10.278473 0.000000\n0.000000 0.000000 10.785861\nCa Co O\n4 12 28\ndirect\n0.677946 0.750000 0.929194 Ca\n0.177946 0.250000 0.570806 Ca\n0.322054 0.250000 0.070806 Ca\n0.822054 0.750000 0.429194 Ca\n0.303605 0.022143 0.302746 Co\n0.803605 0.977857 0.197254 Co\n0.696395 0.522143 0.697254 Co\n0.196395 0.477857 0.802746 Co\n0.309006 0.750000 0.219398 Co\n0.809006 0.250000 0.280602 Co\n0.690994 0.250000 0.780602 Co\n0.190994 0.750000 0.719398 Co\n0.803605 0.522143 0.197254 Co\n0.303605 0.477857 0.302746 Co\n0.196395 0.022143 0.802746 Co\n0.696395 0.977857 0.697254 Co\n0.933750 0.117331 0.721857 O\n0.433750 0.882669 0.778143 O\n0.066250 0.617331 0.278143 O\n0.566250 0.382669 0.221857 O\n0.066250 0.882669 0.278143 O\n0.566250 0.117331 0.221857 O\n0.933750 0.382669 0.721857 O\n0.433750 0.617331 0.778143 O\n0.455296 0.116623 0.716811 O\n0.955296 0.883377 0.783189 O\n0.544704 0.616623 0.283189 O\n0.044704 0.383377 0.216811 O\n0.544704 0.883377 0.283189 O\n0.044704 0.116623 0.216811 O\n0.455296 0.383377 0.716811 O\n0.955296 0.616623 0.783189 O\n0.174312 0.750000 0.564542 O\n0.674312 0.250000 0.935458 O\n0.825688 0.250000 0.435457 O\n0.325688 0.750000 0.064543 O\n0.212849 0.426442 0.948438 O\n0.712849 0.573558 0.551562 O\n0.787151 0.926442 0.051562 O\n0.287151 0.073558 0.448438 O\n0.787151 0.573558 0.051562 O\n0.287151 0.426442 0.448438 O\n0.212849 0.073558 0.948438 O\n0.712849 0.926442 0.551562 O\n",
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"elements": [
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"formula_full": "Ca4 Co12 O28",
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{
"id": "mp-1179615",
"created_at": "2022-09-04T14:48:15.940041Z",
"structure_string": "W17 O47\n1.0\n3.851567 0.000000 0.000000\n-0.421741 13.273318 0.000000\n-1.368199 -4.889088 20.141755\nW O\n17 47\ndirect\n0.025736 0.233595 0.683359 W\n0.969928 0.003839 0.344601 W\n0.762645 0.115387 0.998540 W\n0.041130 0.987593 0.634244 W\n0.896265 0.924522 0.178985 W\n0.981420 0.780153 0.462869 W\n0.022818 0.720075 0.613016 W\n0.921481 0.745675 0.308937 W\n0.227983 0.904225 0.958084 W\n0.176697 0.417405 0.890252 W\n0.038933 0.222363 0.529112 W\n0.961039 0.162964 0.199353 W\n0.131239 0.172847 0.825104 W\n0.059881 0.827933 0.767949 W\n0.838314 0.657404 0.134427 W\n0.989241 0.503918 0.502067 W\n0.975014 0.293432 0.382178 W\n0.995006 0.156046 0.409992 O\n0.849287 0.785567 0.109734 O\n0.835955 0.226779 0.071140 O\n0.116685 0.465429 0.263664 O\n0.554729 0.245200 0.688845 O\n0.926464 0.869113 0.268976 O\n0.731711 0.957100 0.973973 O\n0.566300 0.855644 0.772218 O\n0.097035 0.849487 0.860374 O\n0.992950 0.258971 0.287349 O\n0.245479 0.078559 0.968104 O\n0.084083 0.101818 0.720060 O\n0.997912 0.662933 0.509906 O\n0.470296 0.007845 0.348268 O\n0.421455 0.750843 0.308876 O\n0.058283 0.316577 0.615120 O\n0.164180 0.281486 0.911416 O\n0.042665 0.873270 0.685727 O\n0.915569 0.027413 0.123633 O\n0.801500 0.546549 0.071039 O\n0.990290 0.342825 0.488944 O\n0.875812 0.645728 0.228937 O\n0.031635 0.696301 0.721302 O\n0.935097 0.672555 0.375502 O\n0.518891 0.199581 0.518820 O\n0.117368 0.290449 0.785986 O\n0.346227 0.666729 0.147841 O\n0.124547 0.770960 0.979480 O\n0.859163 0.704082 0.964387 O\n0.455314 0.162742 0.194338 O\n0.821096 0.439065 0.237911 O\n0.157322 0.519015 0.826283 O\n0.011047 0.852394 0.562131 O\n0.954783 0.265133 0.138007 O\n0.629814 0.134767 0.832086 O\n0.967390 0.874305 0.393857 O\n0.402298 0.915767 0.181631 O\n0.540606 0.987159 0.632150 O\n0.034702 0.120123 0.595247 O\n0.028276 0.566013 0.597702 O\n0.058416 0.486549 0.762785 O\n0.667854 0.409400 0.874232 O\n0.943497 0.436230 0.398565 O\n0.481743 0.787453 0.464027 O\n0.488330 0.502186 0.495945 O\n0.951588 0.055173 0.255252 O\n0.219587 0.507355 0.965161 O\n",
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"elements": [
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],
"chemical_system": "O-W",
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"formula_reduced": "W17O47",
"formula_anonymous": "A17B47",
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"formation_energy": null,
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"energy_uncorrected": -452.34957469,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:52.823000Z",
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},
{
"id": "mp-1184966",
"created_at": "2022-09-04T14:48:15.942075Z",
"structure_string": "Li2 Cd1 Pt1\n1.0\n0.000000 3.111789 3.111789\n3.111789 0.000000 3.111789\n3.111789 3.111789 0.000000\nLi Cd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-Li-Pt",
"density": 8.855303906304076,
"density_atomic": 0.06637424161003429,
"volume": 60.26434205457332,
"volume_molar": 9.073008766535704,
"formula_full": "Li2 Cd1 Pt1",
"formula_reduced": "Li2CdPt",
"formula_anonymous": "ABC2",
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"total_magnetization": 0.0001307,
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"updated_at": "2021-11-28T01:38:43.106000Z",
"spacegroup": 225
}
]
}