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{
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{
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{
"id": "mp-1218665",
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"structure_string": "Sr6 Ta8 Ti8 O42\n1.0\n4.558079 7.869811 0.000000\n-4.558079 7.869811 0.000000\n0.000000 0.009216 11.583704\nSr Ta Ti O\n6 8 8 42\ndirect\n0.404387 0.996433 0.250507 Sr\n0.003567 0.595613 0.249493 Sr\n0.591790 0.408210 0.250000 Sr\n0.595613 0.003567 0.749493 Sr\n0.996433 0.404387 0.750507 Sr\n0.408210 0.591790 0.750000 Sr\n0.331309 0.337066 0.500099 Ta\n0.668691 0.662934 0.499901 Ta\n0.662934 0.668691 0.999901 Ta\n0.337066 0.331309 0.000099 Ta\n0.756401 0.001720 0.407239 Ta\n0.243599 0.998280 0.592761 Ta\n0.001720 0.756401 0.907239 Ta\n0.998280 0.243599 0.092761 Ta\n0.999345 0.252874 0.406899 Ti\n0.252385 0.748489 0.403459 Ti\n0.000655 0.747126 0.593101 Ti\n0.747615 0.251511 0.596541 Ti\n0.252874 0.999345 0.906899 Ti\n0.748489 0.252385 0.903459 Ti\n0.747126 0.000655 0.093101 Ti\n0.251511 0.747615 0.096541 Ti\n0.317945 0.514499 0.394136 O\n0.512019 0.166293 0.394345 O\n0.164739 0.320059 0.396809 O\n0.832837 0.485523 0.394484 O\n0.678435 0.834400 0.394556 O\n0.485616 0.680108 0.396059 O\n0.682055 0.485501 0.605864 O\n0.487981 0.833707 0.605655 O\n0.835261 0.679941 0.603191 O\n0.167163 0.514477 0.605516 O\n0.321565 0.165600 0.605444 O\n0.514384 0.319892 0.603941 O\n0.680108 0.485616 0.896059 O\n0.485523 0.832837 0.894484 O\n0.834400 0.678435 0.894556 O\n0.166293 0.512019 0.894345 O\n0.320059 0.164739 0.896809 O\n0.514499 0.317945 0.894136 O\n0.319892 0.514384 0.103941 O\n0.514477 0.167163 0.105516 O\n0.165600 0.321565 0.105444 O\n0.833707 0.487981 0.105655 O\n0.679941 0.835261 0.103191 O\n0.485501 0.682055 0.105864 O\n0.804438 0.001339 0.246605 O\n0.998661 0.195562 0.253395 O\n0.201124 0.798876 0.250000 O\n0.195562 0.998661 0.753395 O\n0.001339 0.804438 0.746605 O\n0.798876 0.201124 0.750000 O\n0.213503 0.999711 0.422496 O\n0.996711 0.791041 0.425310 O\n0.786673 0.210571 0.426290 O\n0.786497 0.000289 0.577504 O\n0.003289 0.208959 0.574690 O\n0.213327 0.789429 0.573710 O\n0.791041 0.996711 0.925310 O\n0.999711 0.213503 0.922496 O\n0.210571 0.786673 0.926290 O\n0.208959 0.003289 0.074690 O\n0.000289 0.786497 0.077504 O\n0.789429 0.213327 0.073710 O\n",
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"density": 6.050789433359647,
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"volume": 831.0431950607128,
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"formula_full": "Sr6 Ta8 Ti8 O42",
"formula_reduced": "Sr3Ta4Ti4O21",
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"spacegroup": 15
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{
"id": "mp-9984",
"created_at": "2022-09-04T14:42:23.303268Z",
"structure_string": "Sn2 S4\n1.0\n1.850421 -3.205023 0.000000\n1.850421 3.205023 0.000000\n0.000000 0.000000 13.328174\nSn S\n2 4\ndirect\n0.333333 0.666667 0.625021 Sn\n0.666667 0.333333 0.125021 Sn\n0.666667 0.333333 0.735859 S\n0.333333 0.666667 0.235859 S\n0.000000 0.000000 0.014121 S\n0.000000 0.000000 0.514121 S\n",
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{
"id": "mp-753990",
"created_at": "2022-09-04T14:42:23.361936Z",
"structure_string": "Ba1 Y2 F8\n1.0\n5.455429 0.000000 0.000000\n0.000000 5.455429 0.000000\n0.000000 0.000000 6.369523\nBa Y F\n1 2 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.746388 0.746388 0.200608 F\n0.746388 0.253612 0.799392 F\n0.746388 0.746388 0.799392 F\n0.746388 0.253612 0.200608 F\n0.253612 0.746388 0.200608 F\n0.253612 0.746388 0.799392 F\n0.253612 0.253612 0.200608 F\n0.253612 0.253612 0.799392 F\n",
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{
"id": "mp-1215297",
"created_at": "2022-09-04T14:42:23.362949Z",
"structure_string": "Zr1 Ti1 Pb2 O6\n1.0\n5.100144 -2.898504 0.000000\n5.100144 2.898504 0.000000\n3.452872 0.000000 4.742412\nZr Ti Pb O\n1 1 2 6\ndirect\n0.012899 0.012899 0.012899 Zr\n0.513239 0.513239 0.513239 Ti\n0.781034 0.781034 0.781034 Pb\n0.284014 0.284014 0.284014 Pb\n0.742792 0.742792 0.244447 O\n0.258808 0.258808 0.728946 O\n0.244447 0.742792 0.742792 O\n0.728946 0.258808 0.258808 O\n0.742792 0.244447 0.742792 O\n0.258808 0.728946 0.258808 O\n",
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],
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"formula_full": "Zr1 Ti1 Pb2 O6",
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{
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"structure_string": "Ca28 Ge24\n1.0\n7.440578 0.000000 0.000000\n0.000000 8.110373 0.000000\n0.000000 0.000000 22.458289\nCa Ge\n28 24\ndirect\n0.016038 0.178629 0.162787 Ca\n0.516038 0.321371 0.337213 Ca\n0.483962 0.678629 0.837213 Ca\n0.983962 0.821371 0.662787 Ca\n0.983962 0.821371 0.837213 Ca\n0.483962 0.678629 0.662787 Ca\n0.516038 0.321371 0.162787 Ca\n0.016038 0.178629 0.337213 Ca\n0.852258 0.682158 0.143734 Ca\n0.352258 0.817842 0.356266 Ca\n0.647742 0.182158 0.856266 Ca\n0.147742 0.317842 0.643734 Ca\n0.147742 0.317842 0.856266 Ca\n0.647742 0.182158 0.643734 Ca\n0.352258 0.817842 0.143734 Ca\n0.852258 0.682158 0.356266 Ca\n0.665712 0.821818 0.518729 Ca\n0.165712 0.678182 0.981271 Ca\n0.834288 0.321818 0.481271 Ca\n0.334288 0.178182 0.018729 Ca\n0.334288 0.178182 0.481271 Ca\n0.834288 0.321818 0.018729 Ca\n0.165712 0.678182 0.518729 Ca\n0.665712 0.821818 0.981271 Ca\n0.684526 0.982863 0.250000 Ca\n0.184526 0.517137 0.250000 Ca\n0.815474 0.482863 0.750000 Ca\n0.315474 0.017137 0.750000 Ca\n0.996894 0.958052 0.054804 Ge\n0.496894 0.541948 0.445196 Ge\n0.503106 0.458052 0.945196 Ge\n0.003106 0.041948 0.554804 Ge\n0.003106 0.041948 0.945196 Ge\n0.503106 0.458052 0.554804 Ge\n0.496894 0.541948 0.054804 Ge\n0.996894 0.958052 0.445196 Ge\n0.817181 0.526895 0.597876 Ge\n0.317181 0.973105 0.902124 Ge\n0.682819 0.026895 0.402124 Ge\n0.182819 0.473105 0.097876 Ge\n0.182819 0.473105 0.402124 Ge\n0.682819 0.026895 0.097876 Ge\n0.317181 0.973105 0.597876 Ge\n0.817181 0.526895 0.902124 Ge\n0.809307 0.395309 0.250000 Ge\n0.309307 0.104691 0.250000 Ge\n0.690693 0.895309 0.750000 Ge\n0.190693 0.604691 0.750000 Ge\n0.575004 0.624217 0.250000 Ge\n0.075004 0.875783 0.250000 Ge\n0.924996 0.124217 0.750000 Ge\n0.424996 0.375783 0.750000 Ge\n",
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{
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"created_at": "2022-09-04T14:42:23.391348Z",
"structure_string": "Ba10 Pr5 Sn2 Sb3 O30\n1.0\n15.500175 0.120468 26.696979\n6.204939 5.116558 14.221842\n0.007232 0.045161 10.674619\nBa Pr Sn Sb O\n10 5 2 3 30\ndirect\n0.100460 0.249509 0.249589 Ba\n0.299811 0.250375 0.249346 Ba\n0.100189 0.749625 0.750654 Ba\n0.499806 0.249046 0.251619 Ba\n0.299540 0.750491 0.750411 Ba\n0.700068 0.251542 0.248040 Ba\n0.499721 0.750990 0.750586 Ba\n0.900279 0.249010 0.249414 Ba\n0.699932 0.748458 0.751960 Ba\n0.900194 0.750954 0.748381 Ba\n0.998456 0.502168 0.501173 Pr\n0.200000 0.500000 0.500000 Pr\n0.401544 0.497832 0.498827 Pr\n0.599117 0.500791 0.501750 Pr\n0.800883 0.499209 0.498250 Pr\n0.999397 0.000768 0.000721 Sn\n0.400603 0.999232 0.999279 Sn\n0.200000 0.000000 0.000000 Sb\n0.599849 0.000273 0.000102 Sb\n0.800151 0.999727 0.999898 Sb\n0.023768 0.194624 0.263386 O\n0.217890 0.200857 0.272923 O\n0.094394 0.228707 0.805931 O\n0.022558 0.726531 0.235317 O\n0.178868 0.264966 0.770668 O\n0.108849 0.763882 0.200771 O\n0.423203 0.195003 0.264917 O\n0.291151 0.236118 0.799229 O\n0.221132 0.735034 0.229332 O\n0.377442 0.273469 0.764683 O\n0.305606 0.771293 0.194069 O\n0.182110 0.799143 0.727077 O\n0.623911 0.194518 0.263179 O\n0.494643 0.228284 0.805748 O\n0.421373 0.728221 0.236069 O\n0.578710 0.264975 0.771570 O\n0.509502 0.762827 0.201106 O\n0.376232 0.805376 0.736614 O\n0.817313 0.201191 0.273991 O\n0.694925 0.228079 0.805330 O\n0.621077 0.734962 0.229920 O\n0.778923 0.265038 0.770080 O\n0.705075 0.771921 0.194670 O\n0.582687 0.798809 0.726009 O\n0.890498 0.237173 0.798894 O\n0.821290 0.735025 0.228430 O\n0.978627 0.271779 0.763931 O\n0.905357 0.771716 0.194252 O\n0.776089 0.805482 0.736821 O\n0.976797 0.804997 0.735083 O\n",
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{
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"structure_string": "Sm1 Mn4 Co8\n1.0\n0.000000 0.000000 4.558190\n-4.210793 4.210793 2.279095\n-4.210793 -4.210793 2.279095\nSm Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.359540 0.640460 Co\n0.000000 0.640460 0.359540 Co\n0.640460 0.359540 0.359540 Co\n0.359540 0.640460 0.640460 Co\n0.500000 0.769767 0.230233 Co\n0.500000 0.230233 0.769767 Co\n0.730233 0.769767 0.769767 Co\n0.269767 0.230233 0.230233 Co\n",
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0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 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}