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{
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{
"id": "mp-1246288",
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"structure_string": "Mn4 Ni2 N4\n1.0\n4.434305 -0.828319 0.000000\n-3.197576 5.166483 0.000000\n0.000000 0.000000 5.420377\nMn Ni N\n4 2 4\ndirect\n0.360179 0.029762 0.831657 Mn\n0.639821 0.669583 0.831657 Mn\n0.639821 0.970238 0.331657 Mn\n0.360179 0.330417 0.331657 Mn\n0.000000 0.527105 0.610370 Ni\n0.000000 0.472895 0.110370 Ni\n0.459359 0.123465 0.159958 N\n0.540641 0.664105 0.159958 N\n0.540641 0.876535 0.659958 N\n0.459359 0.335895 0.659958 N\n",
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{
"id": "mp-1228595",
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"structure_string": "Ba2 Tm2 Zn8 O13\n1.0\n3.217453 5.568002 0.000000\n-3.217453 5.568002 0.000000\n0.000000 0.051584 10.337943\nBa Tm Zn O\n2 2 8 13\ndirect\n0.139874 0.139874 0.936384 Ba\n0.845111 0.845111 0.443068 Ba\n0.143517 0.143517 0.296318 Tm\n0.831998 0.831998 0.809939 Tm\n0.157610 0.653754 0.120631 Zn\n0.653754 0.157610 0.120631 Zn\n0.848646 0.329986 0.624298 Zn\n0.329986 0.848646 0.624298 Zn\n0.499152 0.499152 0.881678 Zn\n0.533705 0.533705 0.364903 Zn\n0.676263 0.676263 0.126537 Zn\n0.338353 0.338353 0.660391 Zn\n0.156855 0.652561 0.930626 O\n0.652561 0.156855 0.930626 O\n0.827660 0.286404 0.433834 O\n0.286404 0.827660 0.433834 O\n0.997874 0.507495 0.217744 O\n0.507495 0.997874 0.217744 O\n0.999048 0.531976 0.654284 O\n0.531976 0.999048 0.654284 O\n0.499765 0.499765 0.181489 O\n0.510031 0.510031 0.684025 O\n0.668768 0.668768 0.936522 O\n0.006409 0.006409 0.162243 O\n0.017083 0.017083 0.712268 O\n",
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"formula_full": "Ba2 Tm2 Zn8 O13",
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"spacegroup": 8
},
{
"id": "mp-30478",
"created_at": "2022-09-04T14:40:23.326031Z",
"structure_string": "Ca8 Pb4\n1.0\n5.153274 0.000000 0.000000\n0.000000 7.988305 0.000000\n0.000000 0.000000 9.708041\nCa Pb\n8 4\ndirect\n0.750000 0.841461 0.430068 Ca\n0.250000 0.158539 0.569932 Ca\n0.750000 0.341461 0.069932 Ca\n0.250000 0.658539 0.930068 Ca\n0.750000 0.978552 0.814592 Ca\n0.250000 0.021448 0.185408 Ca\n0.750000 0.478552 0.685408 Ca\n0.250000 0.521448 0.314592 Ca\n0.750000 0.251914 0.390693 Pb\n0.250000 0.748086 0.609307 Pb\n0.750000 0.751914 0.109307 Pb\n0.250000 0.248086 0.890693 Pb\n",
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"formula_full": "Ca8 Pb4",
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"spacegroup": 62
},
{
"id": "mp-556755",
"created_at": "2022-09-04T14:40:23.324884Z",
"structure_string": "K2 Cu3 Ge5 O14\n1.0\n6.353908 0.000000 0.000000\n1.342971 7.157555 0.000000\n2.609703 0.789678 7.495981\nK Cu Ge O\n2 3 5 14\ndirect\n0.722492 0.485955 0.160839 K\n0.277508 0.514045 0.839161 K\n0.344239 0.028126 0.670713 Cu\n0.000000 0.000000 0.000000 Cu\n0.655761 0.971874 0.329287 Cu\n0.171731 0.730545 0.304076 Ge\n0.828269 0.269455 0.695924 Ge\n0.789509 0.737772 0.685416 Ge\n0.210491 0.262228 0.314584 Ge\n0.500000 0.000000 0.000000 Ge\n0.921047 0.276267 0.455511 O\n0.425668 0.826124 0.218847 O\n0.267230 0.498113 0.236701 O\n0.231783 0.177149 0.114715 O\n0.600370 0.838071 0.565224 O\n0.055648 0.182840 0.781447 O\n0.399630 0.161929 0.434776 O\n0.078953 0.723733 0.544489 O\n0.944352 0.817160 0.218553 O\n0.768217 0.822851 0.885285 O\n0.574332 0.173876 0.781153 O\n0.732770 0.501887 0.763299 O\n0.684310 0.101917 0.093612 O\n0.315690 0.898083 0.906388 O\n",
"nsites": 24,
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],
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"formula_full": "K2 Cu3 Ge5 O14",
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"updated_at": "2021-11-28T01:34:52.937000Z",
"spacegroup": 2
},
{
"id": "mp-29674",
"created_at": "2022-09-04T14:40:23.316800Z",
"structure_string": "Al2 B2 Ru3\n1.0\n1.519476 -8.913166 0.000000\n1.519476 8.913166 0.000000\n0.000000 0.000000 2.942621\nAl B Ru\n2 2 3\ndirect\n0.420965 0.579035 0.500000 Al\n0.579035 0.420965 0.500000 Al\n0.277642 0.722358 0.500000 B\n0.722358 0.277642 0.500000 B\n0.174952 0.825048 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.825048 0.174952 0.000000 Ru\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.89156718664936,
"density_atomic": 0.08782292037135292,
"volume": 79.70584410539985,
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"formula_full": "Al2 B2 Ru3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 65
},
{
"id": "mp-1193516",
"created_at": "2022-09-04T14:40:23.316634Z",
"structure_string": "Eu12 Sn8 Pd8\n1.0\n6.011944 0.000000 0.000000\n0.000000 8.812027 0.000000\n0.000000 0.000000 14.095126\nEu Sn Pd\n12 8 8\ndirect\n0.145905 0.392881 0.598379 Eu\n0.854095 0.607119 0.098379 Eu\n0.145905 0.107119 0.401621 Eu\n0.854095 0.892881 0.901621 Eu\n0.854095 0.607119 0.401621 Eu\n0.145905 0.392881 0.901621 Eu\n0.854095 0.892881 0.598379 Eu\n0.145905 0.107119 0.098379 Eu\n0.646401 0.250548 0.750000 Eu\n0.353599 0.749452 0.250000 Eu\n0.646401 0.249452 0.250000 Eu\n0.353599 0.750548 0.750000 Eu\n0.643205 0.250000 0.500000 Sn\n0.356795 0.750000 0.000000 Sn\n0.356795 0.750000 0.500000 Sn\n0.643205 0.250000 0.000000 Sn\n0.149950 0.102139 0.750000 Sn\n0.850050 0.897861 0.250000 Sn\n0.149950 0.397861 0.250000 Sn\n0.850050 0.602139 0.750000 Sn\n0.381027 0.032401 0.588724 Pd\n0.618973 0.967599 0.088724 Pd\n0.381027 0.467599 0.411276 Pd\n0.618973 0.532401 0.911276 Pd\n0.618973 0.967599 0.411276 Pd\n0.381027 0.032401 0.911276 Pd\n0.618973 0.532401 0.588724 Pd\n0.381027 0.467599 0.088724 Pd\n",
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"elements": [
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],
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"density": 8.060285664446472,
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"volume": 746.7233092816475,
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"formula_full": "Eu12 Sn8 Pd8",
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"energy": -218.83305426,
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{
"id": "mp-1195460",
"created_at": "2022-09-04T14:40:23.309962Z",
"structure_string": "Mn2 Bi4 I16 O16\n1.0\n12.851512 0.000000 0.000000\n0.000000 7.551121 0.000000\n0.000000 3.497645 14.552333\nMn Bi I O\n2 4 16 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.548338 0.775833 0.935623 Bi\n0.048338 0.224167 0.564377 Bi\n0.451662 0.224167 0.064377 Bi\n0.951662 0.775833 0.435623 Bi\n0.343194 0.891297 0.044485 I\n0.843194 0.108703 0.455515 I\n0.656806 0.108703 0.955515 I\n0.156806 0.891297 0.544485 I\n0.633861 0.525934 0.098250 I\n0.133861 0.474066 0.401750 I\n0.366139 0.474066 0.901750 I\n0.866139 0.525934 0.598250 I\n0.670808 0.730087 0.778487 I\n0.170808 0.269913 0.721513 I\n0.329192 0.269913 0.221513 I\n0.829192 0.730087 0.278487 I\n0.431763 0.149546 0.627102 I\n0.931763 0.850454 0.872898 I\n0.568237 0.850454 0.372898 I\n0.068237 0.149546 0.127102 I\n0.478534 0.349352 0.663641 O\n0.978534 0.650648 0.836359 O\n0.521466 0.650648 0.336359 O\n0.021466 0.349352 0.163641 O\n0.626236 0.720077 0.479280 O\n0.126236 0.279923 0.020720 O\n0.373764 0.279923 0.520720 O\n0.873764 0.720077 0.979280 O\n0.409036 0.730877 0.502605 O\n0.909036 0.269123 0.997395 O\n0.590964 0.269123 0.497395 O\n0.090964 0.730877 0.002605 O\n0.572114 0.110513 0.565520 O\n0.072114 0.889487 0.934480 O\n0.427886 0.889487 0.434480 O\n0.927886 0.110513 0.065520 O\n",
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"volume": 1412.206739279616,
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"formula_full": "Mn2 Bi4 I16 O16",
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"spacegroup": 14
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{
"id": "mp-1217157",
"created_at": "2022-09-04T14:40:23.309070Z",
"structure_string": "Ti3 O4\n1.0\n-2.078493 2.078493 4.097016\n2.078493 -2.078493 4.097016\n2.078493 2.078493 -4.097016\nTi O\n3 4\ndirect\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.250000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.241232 0.241232 0.000000 O\n0.500000 0.000000 0.500000 O\n0.758768 0.758768 0.000000 O\n",
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"formula_full": "Ti3 O4",
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{
"id": "mp-1219089",
"created_at": "2022-09-04T14:40:23.305452Z",
"structure_string": "Sn3 Te1 Pb4 O13\n1.0\n6.644538 -3.792665 0.000000\n6.644538 3.792665 0.000000\n4.479706 0.000000 6.202131\nSn Te Pb O\n3 1 4 13\ndirect\n0.000318 0.500002 0.500002 Sn\n0.500002 0.000318 0.500002 Sn\n0.500002 0.500002 0.000318 Sn\n0.499595 0.499595 0.499595 Te\n0.500950 0.999022 0.999022 Pb\n0.999022 0.500950 0.999022 Pb\n0.999022 0.999022 0.500950 Pb\n0.999655 0.999655 0.999655 Pb\n0.829781 0.829781 0.425500 O\n0.429631 0.429631 0.808077 O\n0.829781 0.425500 0.829781 O\n0.429631 0.808077 0.429631 O\n0.425500 0.829781 0.829781 O\n0.808077 0.429631 0.429631 O\n0.172371 0.172371 0.572220 O\n0.568383 0.568383 0.193369 O\n0.172371 0.572220 0.172371 O\n0.568383 0.193369 0.568383 O\n0.572220 0.172371 0.172371 O\n0.193369 0.568383 0.568383 O\n0.126937 0.126937 0.126937 O\n",
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{
"id": "mp-1213802",
"created_at": "2022-09-04T14:40:23.297639Z",
"structure_string": "Ce2 Mn4 Cu18\n1.0\n0.000000 0.000000 4.908313\n8.289339 0.000000 0.000000\n0.000000 8.289339 0.000000\nCe Mn Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.616008 0.116008 Mn\n0.000000 0.383992 0.883992 Mn\n0.000000 0.883992 0.616008 Mn\n0.000000 0.116008 0.383992 Mn\n0.240465 0.178677 0.678677 Cu\n0.759535 0.821323 0.321323 Cu\n0.240465 0.821323 0.321323 Cu\n0.240465 0.321323 0.178677 Cu\n0.759535 0.321323 0.178677 Cu\n0.759535 0.178677 0.678677 Cu\n0.759535 0.678677 0.821323 Cu\n0.240465 0.678677 0.821323 Cu\n0.500000 0.064910 0.210132 Cu\n0.500000 0.935090 0.789868 Cu\n0.500000 0.789868 0.064910 Cu\n0.500000 0.435090 0.710132 Cu\n0.500000 0.210132 0.935090 Cu\n0.500000 0.564910 0.289868 Cu\n0.500000 0.710132 0.564910 Cu\n0.500000 0.289868 0.435090 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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{
"id": "mp-1211614",
"created_at": "2022-09-04T14:40:23.296319Z",
"structure_string": "K2 Li2 Yb4 Mo8 O32\n1.0\n6.461621 2.614310 0.000000\n-6.461621 2.614310 0.000000\n0.000000 1.224681 19.843680\nK Li Yb Mo O\n2 2 4 8 32\ndirect\n0.532790 0.467210 0.250000 K\n0.467210 0.532790 0.750000 K\n0.810645 0.189355 0.250000 Li\n0.189355 0.810645 0.750000 Li\n0.649141 0.354558 0.031181 Yb\n0.350859 0.645442 0.968819 Yb\n0.645442 0.350859 0.468819 Yb\n0.354558 0.649141 0.531181 Yb\n0.915883 0.041159 0.090762 Mo\n0.084117 0.958841 0.909238 Mo\n0.958841 0.084117 0.409238 Mo\n0.041159 0.915883 0.590762 Mo\n0.229664 0.744604 0.146934 Mo\n0.770336 0.255396 0.853066 Mo\n0.255396 0.770336 0.353066 Mo\n0.744604 0.229664 0.646934 Mo\n0.668860 0.005002 0.044260 O\n0.331140 0.994998 0.955740 O\n0.994998 0.331140 0.455740 O\n0.005002 0.668860 0.544260 O\n0.500823 0.774295 0.174070 O\n0.499177 0.225705 0.825930 O\n0.225705 0.499177 0.325930 O\n0.774295 0.500823 0.674070 O\n0.727617 0.766193 0.461470 O\n0.272383 0.233807 0.538530 O\n0.233807 0.272383 0.038530 O\n0.766193 0.727617 0.961470 O\n0.431566 0.911974 0.431605 O\n0.568434 0.088026 0.568395 O\n0.088026 0.568434 0.068395 O\n0.911974 0.431566 0.931605 O\n0.794124 0.984931 0.328572 O\n0.205876 0.015069 0.671428 O\n0.015069 0.205876 0.171428 O\n0.984931 0.794124 0.828572 O\n0.722633 0.811728 0.600620 O\n0.277367 0.188272 0.399380 O\n0.188272 0.277367 0.899380 O\n0.811728 0.722633 0.100620 O\n0.393292 0.091129 0.134510 O\n0.606708 0.908871 0.865490 O\n0.908871 0.606708 0.365490 O\n0.091129 0.393292 0.634510 O\n0.437680 0.031179 0.287512 O\n0.562320 0.968821 0.712488 O\n0.968821 0.562320 0.212488 O\n0.031179 0.437680 0.787512 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Yb",
"Mo",
"O"
],
"chemical_system": "K-Li-Mo-O-Yb",
"density": 5.1115566343499035,
"density_atomic": 0.07159628057396336,
"volume": 670.4258882612352,
"volume_molar": 8.411248058869145,
"formula_full": "K2 Li2 Yb4 Mo8 O32",
"formula_reduced": "KLiYb2(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -366.89163717,
"energy_per_atom": -7.643575774375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.29163717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.311000Z",
"spacegroup": 15
},
{
"id": "mp-755911",
"created_at": "2022-09-04T14:40:23.296305Z",
"structure_string": "Hf8 N8 O4\n1.0\n3.095564 0.000000 0.000000\n0.000000 8.419538 0.000000\n0.000000 0.000000 8.482212\nHf N O\n8 8 4\ndirect\n0.250000 0.178674 0.003909 Hf\n0.250000 0.501435 0.181508 Hf\n0.750000 0.001435 0.318492 Hf\n0.750000 0.678674 0.496091 Hf\n0.250000 0.321326 0.503909 Hf\n0.250000 0.998565 0.681508 Hf\n0.750000 0.498565 0.818492 Hf\n0.750000 0.821326 0.996091 Hf\n0.750000 0.366515 0.047242 N\n0.250000 0.944958 0.124787 N\n0.750000 0.444958 0.375213 N\n0.250000 0.866515 0.452758 N\n0.750000 0.133485 0.547242 N\n0.250000 0.555042 0.624787 N\n0.750000 0.055042 0.875213 N\n0.250000 0.633485 0.952758 N\n0.750000 0.690044 0.225228 O\n0.250000 0.190044 0.274772 O\n0.750000 0.809956 0.725228 O\n0.250000 0.309956 0.774772 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 12.047820600481916,
"density_atomic": 0.09046754895898733,
"volume": 221.07374666541287,
"volume_molar": 6.656686103798485,
"formula_full": "Hf8 N8 O4",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -214.6571059,
"energy_per_atom": -10.732855295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.0211059,
"band_gap": 0.0863000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.380000Z",
"spacegroup": 62
}
]
}