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{
"id": "mp-1517173",
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"structure_string": "Ba1 Sr1 Pr1 Ti1 O6\n1.0\n0.000000 -4.300083 -4.300083\n4.300083 -0.000000 -4.300083\n4.300083 -4.300083 -0.000000\nBa Sr Pr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Ti\n0.729109 0.270891 0.270891 O\n0.270891 0.729109 0.729109 O\n0.729109 0.270891 0.729109 O\n0.270891 0.729109 0.270891 O\n0.729109 0.729109 0.270891 O\n0.270891 0.270891 0.729109 O\n",
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{
"id": "mp-1101077",
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"structure_string": "Ho2 Cu1 Ge6\n1.0\n4.085235 0.000000 0.000000\n0.000000 4.059616 0.000000\n0.000000 -2.029807 10.719363\nHo Cu Ge\n2 1 6\ndirect\n0.000000 0.004432 0.008863 Ho\n0.000000 0.669266 0.338533 Ho\n0.500000 0.224114 0.448228 Cu\n0.000000 0.285097 0.570194 Ge\n0.000000 0.401631 0.803261 Ge\n0.500000 0.543447 0.086895 Ge\n0.500000 0.115765 0.231531 Ge\n0.500000 0.902297 0.804594 Ge\n0.500000 0.784951 0.569901 Ge\n",
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"formula_full": "Ho2 Cu1 Ge6",
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},
{
"id": "mp-33363",
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"structure_string": "Li2 Y2 S4\n1.0\n-2.724731 2.724731 5.568232\n2.724731 -2.724731 5.568232\n2.724731 2.724731 -5.568232\nLi Y S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.754434 0.754434 0.000000 S\n0.504434 0.004434 0.500000 S\n0.245566 0.245566 0.000000 S\n0.995566 0.495566 0.500000 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Li-S-Y",
"density": 3.213006879093898,
"density_atomic": 0.048379949212497726,
"volume": 165.35775936559693,
"volume_molar": 12.447596283222914,
"formula_full": "Li2 Y2 S4",
"formula_reduced": "LiYS2",
"formula_anonymous": "ABC2",
"energy": -50.02450067,
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"band_gap": 1.9597,
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"total_magnetization": 1.62e-05,
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"updated_at": "2021-11-28T01:35:01.763000Z",
"spacegroup": 141
},
{
"id": "mp-559433",
"created_at": "2022-09-04T14:40:20.189372Z",
"structure_string": "K12 V4 H8 C8 O40\n1.0\n7.948242 0.000000 0.000000\n0.000000 7.270155 0.000000\n0.000000 2.709960 17.574181\nK V H C O\n12 4 8 8 40\ndirect\n0.475768 0.664038 0.344377 K\n0.524232 0.335962 0.655623 K\n0.449525 0.207974 0.077165 K\n0.679945 0.856379 0.702539 K\n0.320055 0.143621 0.297461 K\n0.975768 0.335962 0.155623 K\n0.050475 0.207974 0.577165 K\n0.024232 0.664038 0.844377 K\n0.179945 0.143621 0.797461 K\n0.820055 0.856379 0.202539 K\n0.949525 0.792026 0.422835 K\n0.550475 0.792026 0.922835 K\n0.218419 0.751521 0.664342 V\n0.718419 0.248479 0.835658 V\n0.781581 0.248479 0.335658 V\n0.281581 0.751521 0.164342 V\n0.746666 0.607643 0.052047 H\n0.753334 0.607643 0.552047 H\n0.908331 0.591068 0.609954 H\n0.253334 0.392357 0.947953 H\n0.591669 0.591068 0.109954 H\n0.091669 0.408932 0.390046 H\n0.408331 0.408932 0.890046 H\n0.246666 0.392357 0.447953 H\n0.972263 0.248186 0.964331 C\n0.027737 0.751814 0.035669 C\n0.306498 0.840259 0.500506 C\n0.527737 0.248186 0.464331 C\n0.193502 0.840259 0.000506 C\n0.693502 0.159741 0.499494 C\n0.472263 0.751814 0.535669 C\n0.806498 0.159741 0.999494 C\n0.030551 0.708054 0.107940 O\n0.839308 0.521419 0.578376 O\n0.337264 0.845106 0.743353 O\n0.686692 0.148069 0.951107 O\n0.686143 0.500569 0.856999 O\n0.293215 0.891653 0.430657 O\n0.339308 0.478581 0.921624 O\n0.172808 0.988572 0.175724 O\n0.793215 0.108347 0.069343 O\n0.186692 0.851931 0.548893 O\n0.755616 0.490437 0.279584 O\n0.255616 0.509563 0.220416 O\n0.327192 0.988572 0.675724 O\n0.480775 0.806094 0.182010 O\n0.519225 0.193906 0.817990 O\n0.813857 0.500569 0.356999 O\n0.244384 0.509563 0.720416 O\n0.206785 0.891653 0.930657 O\n0.313857 0.499431 0.143001 O\n0.660692 0.521419 0.078376 O\n0.186143 0.499431 0.643001 O\n0.093694 0.272644 0.007171 O\n0.744384 0.490437 0.779584 O\n0.980775 0.193906 0.317990 O\n0.530551 0.291946 0.392060 O\n0.162736 0.845106 0.243353 O\n0.662736 0.154894 0.256647 O\n0.593694 0.727356 0.492829 O\n0.313308 0.851931 0.048893 O\n0.406306 0.272644 0.507171 O\n0.827192 0.011428 0.824276 O\n0.906306 0.727356 0.992829 O\n0.837264 0.154894 0.756647 O\n0.813308 0.148069 0.451107 O\n0.672808 0.011428 0.324276 O\n0.469449 0.708054 0.607940 O\n0.969449 0.291946 0.892060 O\n0.019225 0.806094 0.682010 O\n0.160692 0.478581 0.421624 O\n0.706785 0.108347 0.569343 O\n",
"nsites": 72,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-V",
"density": 2.3171320021901827,
"density_atomic": 0.07089941466498399,
"volume": 1015.5231935301091,
"volume_molar": 8.493921689559775,
"formula_full": "K12 V4 H8 C8 O40",
"formula_reduced": "K3VH2(CO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -474.86217468,
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{
"id": "mp-677027",
"created_at": "2022-09-04T14:40:20.201964Z",
"structure_string": "Na2 Ca18 Ta2 Ti18 O60\n1.0\n38.477274 0.000000 0.000000\n0.000000 5.424123 0.000000\n0.000000 0.002177 5.527552\nNa Ca Ta Ti O\n2 18 2 18 60\ndirect\n0.000000 0.488593 0.476970 Na\n0.000000 0.009297 0.969236 Na\n0.300517 0.985960 0.042969 Ca\n0.500000 0.987719 0.042596 Ca\n0.699483 0.985960 0.042969 Ca\n0.898853 0.990069 0.046732 Ca\n0.101147 0.990069 0.046732 Ca\n0.500000 0.511717 0.542245 Ca\n0.300657 0.509518 0.541112 Ca\n0.699343 0.509518 0.541112 Ca\n0.898395 0.514793 0.543757 Ca\n0.101605 0.514793 0.543757 Ca\n0.200986 0.489889 0.456135 Ca\n0.400235 0.488201 0.457724 Ca\n0.799014 0.489889 0.456135 Ca\n0.599765 0.488201 0.457724 Ca\n0.400177 0.012116 0.957392 Ca\n0.200797 0.014114 0.954769 Ca\n0.799203 0.014114 0.954769 Ca\n0.599823 0.012116 0.957392 Ca\n0.050394 0.494889 0.006435 Ta\n0.949606 0.494889 0.006435 Ta\n0.250086 0.988187 0.498806 Ti\n0.349881 0.999204 0.500253 Ti\n0.450015 0.999256 0.499789 Ti\n0.549985 0.999256 0.499789 Ti\n0.749914 0.988187 0.498806 Ti\n0.951615 0.001550 0.510603 Ti\n0.048385 0.001550 0.510603 Ti\n0.250958 0.489827 0.995207 Ti\n0.450184 0.499389 0.999594 Ti\n0.649254 0.499117 0.999561 Ti\n0.848290 0.513996 0.002678 Ti\n0.151710 0.513996 0.002678 Ti\n0.350746 0.499117 0.999561 Ti\n0.549816 0.499389 0.999594 Ti\n0.749042 0.489827 0.995207 Ti\n0.149999 0.015785 0.499025 Ti\n0.650119 0.999204 0.500253 Ti\n0.850001 0.015785 0.499025 Ti\n0.201082 0.919895 0.520021 O\n0.400272 0.920453 0.519556 O\n0.599728 0.920453 0.519556 O\n0.798918 0.919895 0.520021 O\n0.000000 0.923720 0.515373 O\n0.259193 0.789330 0.787184 O\n0.458622 0.786566 0.786094 O\n0.541378 0.786566 0.786094 O\n0.740807 0.789330 0.787184 O\n0.658181 0.787072 0.786089 O\n0.857790 0.786235 0.787992 O\n0.341819 0.787072 0.786089 O\n0.939917 0.782194 0.777593 O\n0.060083 0.782194 0.777593 O\n0.142210 0.786235 0.787992 O\n0.259058 0.715097 0.287506 O\n0.341789 0.714182 0.285779 O\n0.458593 0.713569 0.285890 O\n0.541407 0.713569 0.285890 O\n0.740942 0.715097 0.287506 O\n0.857945 0.708177 0.285362 O\n0.060441 0.714385 0.280671 O\n0.939559 0.714385 0.280671 O\n0.658211 0.714182 0.285779 O\n0.142055 0.708177 0.285362 O\n0.200462 0.582718 0.019963 O\n0.400161 0.580893 0.019540 O\n0.799538 0.582718 0.019963 O\n0.000000 0.577100 0.015198 O\n0.599839 0.580893 0.019540 O\n0.500000 0.419859 0.980998 O\n0.699722 0.420180 0.981009 O\n0.300278 0.420180 0.981009 O\n0.100905 0.415851 0.976916 O\n0.899095 0.415851 0.976916 O\n0.159452 0.287351 0.710771 O\n0.241880 0.290890 0.715559 O\n0.441577 0.287110 0.714779 O\n0.358787 0.288036 0.714799 O\n0.758120 0.290890 0.715559 O\n0.558423 0.287110 0.714779 O\n0.641213 0.288036 0.714799 O\n0.840548 0.287351 0.710771 O\n0.956819 0.283572 0.708259 O\n0.043181 0.283572 0.708259 O\n0.159370 0.208930 0.211172 O\n0.358843 0.214773 0.213953 O\n0.242042 0.216619 0.213644 O\n0.558444 0.213895 0.214131 O\n0.757958 0.216619 0.213644 O\n0.840630 0.208930 0.211172 O\n0.441556 0.213895 0.214131 O\n0.641157 0.214773 0.213953 O\n0.956252 0.204428 0.210361 O\n0.043748 0.204428 0.210361 O\n0.300641 0.081234 0.480720 O\n0.500000 0.080327 0.480711 O\n0.699359 0.081234 0.480720 O\n0.898731 0.081338 0.480483 O\n0.101269 0.081338 0.480483 O\n",
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"volume": 1153.630320867358,
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"formula_full": "Na2 Ca18 Ta2 Ti18 O60",
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{
"id": "mp-778256",
"created_at": "2022-09-04T14:40:20.233363Z",
"structure_string": "Rb16 Mg8 O16\n1.0\n6.489348 0.000000 0.000000\n0.000000 9.780141 0.000000\n0.000000 7.688057 14.269965\nRb Mg O\n16 8 16\ndirect\n0.332055 0.852689 0.970572 Rb\n0.871223 0.920511 0.835017 Rb\n0.084118 0.680635 0.740031 Rb\n0.565155 0.568464 0.879036 Rb\n0.167945 0.852689 0.470572 Rb\n0.628777 0.920511 0.335017 Rb\n0.065155 0.431536 0.620964 Rb\n0.584118 0.319365 0.759969 Rb\n0.415882 0.680635 0.240031 Rb\n0.934845 0.568464 0.379036 Rb\n0.371223 0.079489 0.664983 Rb\n0.832055 0.147311 0.529428 Rb\n0.434845 0.431536 0.120964 Rb\n0.915882 0.319365 0.259969 Rb\n0.128777 0.079489 0.164983 Rb\n0.667945 0.147311 0.029428 Rb\n0.628506 0.756714 0.627397 Mg\n0.049837 0.411876 0.959677 Mg\n0.549837 0.588124 0.540323 Mg\n0.128506 0.243286 0.872603 Mg\n0.871494 0.756714 0.127397 Mg\n0.450163 0.411876 0.459677 Mg\n0.950163 0.588124 0.040323 Mg\n0.371494 0.243286 0.372603 Mg\n0.695608 0.862206 0.696714 O\n0.128495 0.628887 0.929675 O\n0.774735 0.739918 0.527325 O\n0.402087 0.616938 0.642222 O\n0.902087 0.383062 0.857778 O\n0.274735 0.260082 0.972675 O\n0.804392 0.862206 0.196714 O\n0.371505 0.628887 0.429675 O\n0.628495 0.371113 0.570325 O\n0.195608 0.137794 0.803286 O\n0.725265 0.739918 0.027325 O\n0.097913 0.616938 0.142222 O\n0.597913 0.383062 0.357778 O\n0.225265 0.260082 0.472675 O\n0.871505 0.371113 0.070325 O\n0.304392 0.137794 0.303286 O\n",
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"volume": 905.6681361753849,
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"formula_full": "Rb16 Mg8 O16",
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{
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