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{
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"results": [
{
"id": "mp-1187475",
"created_at": "2022-09-04T14:41:28.834610Z",
"structure_string": "Ti3 Be1\n1.0\n-1.925215 1.925215 4.012994\n1.925215 -1.925215 4.012994\n1.925215 1.925215 -4.012994\nTi Be\n3 1\ndirect\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Be\n",
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{
"id": "mp-568208",
"created_at": "2022-09-04T14:41:28.844609Z",
"structure_string": "Ir4 Cl12\n1.0\n0.000000 5.061788 10.580999\n3.621133 0.000000 10.580999\n3.621133 5.061788 0.000000\nIr Cl\n4 12\ndirect\n0.416339 0.416339 0.583661 Ir\n0.833661 0.833661 0.666339 Ir\n0.666339 0.666339 0.833661 Ir\n0.583661 0.583661 0.416339 Ir\n0.717766 0.282234 0.282234 Cl\n0.879385 0.444487 0.088355 Cl\n0.370615 0.805513 0.161645 Cl\n0.444487 0.879385 0.587772 Cl\n0.161645 0.662228 0.370615 Cl\n0.282234 0.717766 0.717766 Cl\n0.532234 0.967766 0.967766 Cl\n0.967766 0.532234 0.532234 Cl\n0.088355 0.587772 0.879385 Cl\n0.805513 0.370615 0.662228 Cl\n0.662228 0.161645 0.805513 Cl\n0.587772 0.088355 0.444487 Cl\n",
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"elements": [
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],
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"density": 5.112800972923183,
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"volume": 387.8868862487291,
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"formula_full": "Ir4 Cl12",
"formula_reduced": "IrCl3",
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"updated_at": "2021-11-28T01:35:23.754000Z",
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},
{
"id": "mp-30158",
"created_at": "2022-09-04T14:41:29.947864Z",
"structure_string": "Sr6 Ga8 O18\n1.0\n6.824666 0.000000 0.000000\n2.191024 7.835584 0.000000\n2.950911 0.077686 9.381737\nSr Ga O\n6 8 18\ndirect\n0.814727 0.431895 0.323606 Sr\n0.185273 0.568105 0.676394 Sr\n0.687884 0.787063 0.040809 Sr\n0.312116 0.212937 0.959191 Sr\n0.058062 0.052355 0.689156 Sr\n0.941938 0.947645 0.310844 Sr\n0.251398 0.747401 0.942930 Ga\n0.748602 0.252599 0.057070 Ga\n0.665148 0.447708 0.765639 Ga\n0.334852 0.552292 0.234361 Ga\n0.390540 0.171902 0.301017 Ga\n0.609460 0.828098 0.698983 Ga\n0.560765 0.193833 0.581145 Ga\n0.439235 0.806167 0.418855 Ga\n0.592061 0.197714 0.385256 O\n0.407939 0.802286 0.614744 O\n0.786375 0.259759 0.861589 O\n0.213625 0.740241 0.138411 O\n0.561086 0.105197 0.114342 O\n0.438914 0.894803 0.885658 O\n0.700747 0.361938 0.587066 O\n0.299253 0.638062 0.412934 O\n0.241814 0.016216 0.398059 O\n0.758186 0.983784 0.601941 O\n0.708709 0.757733 0.297677 O\n0.291291 0.242267 0.702323 O\n0.980645 0.184553 0.124078 O\n0.019355 0.815447 0.875922 O\n0.376597 0.520049 0.869843 O\n0.623403 0.479951 0.130157 O\n0.796096 0.625151 0.733295 O\n0.203904 0.374849 0.266705 O\n",
"nsites": 32,
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"density": 4.539486505948953,
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"volume": 501.69067254450755,
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"formula_full": "Sr6 Ga8 O18",
"formula_reduced": "Sr3Ga4O9",
"formula_anonymous": "A3B4C9",
"energy": -210.55491692,
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},
{
"id": "mp-1095496",
"created_at": "2022-09-04T14:41:29.520640Z",
"structure_string": "Er2 Ga8 Ni2\n1.0\n2.060016 -7.576386 0.000000\n2.060016 7.576386 0.000000\n0.000000 0.000000 6.593659\nEr Ga Ni\n2 8 2\ndirect\n0.880542 0.119458 0.750000 Er\n0.119458 0.880542 0.250000 Er\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.071024 0.928976 0.750000 Ga\n0.928976 0.071024 0.250000 Ga\n0.684957 0.315043 0.948687 Ga\n0.315043 0.684957 0.051313 Ga\n0.684957 0.315043 0.551313 Ga\n0.315043 0.684957 0.448687 Ga\n0.225484 0.774516 0.750000 Ni\n0.774516 0.225484 0.250000 Ni\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Er-Ga-Ni",
"density": 8.14605749447908,
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"volume": 205.82075422924444,
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"formula_full": "Er2 Ga8 Ni2",
"formula_reduced": "ErGa4Ni",
"formula_anonymous": "ABC4",
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},
{
"id": "mp-1201110",
"created_at": "2022-09-04T14:41:28.849202Z",
"structure_string": "Pb12 W4 O24\n1.0\n-8.085696 0.000000 -0.161932\n-0.233961 0.000000 -9.711704\n0.000000 -9.582186 0.000000\nPb W O\n12 4 24\ndirect\n0.752552 0.763612 0.466615 Pb\n0.247448 0.736388 0.966615 Pb\n0.247448 0.236388 0.533385 Pb\n0.752552 0.263612 0.033385 Pb\n0.496618 0.487716 0.322983 Pb\n0.503382 0.012284 0.822983 Pb\n0.503382 0.512284 0.677017 Pb\n0.496618 0.987716 0.177017 Pb\n0.780763 0.200686 0.507947 Pb\n0.219237 0.299314 0.007947 Pb\n0.219237 0.799314 0.492053 Pb\n0.780763 0.700686 0.992053 Pb\n0.972819 0.461988 0.326027 W\n0.027181 0.038012 0.826027 W\n0.027181 0.538012 0.673973 W\n0.972819 0.961988 0.173973 W\n0.531835 0.340248 0.508809 O\n0.468165 0.159752 0.008809 O\n0.468165 0.659752 0.491191 O\n0.531835 0.840248 0.991191 O\n0.839012 0.308146 0.299254 O\n0.160988 0.191854 0.799254 O\n0.160988 0.691854 0.700746 O\n0.839012 0.808146 0.200746 O\n0.754080 0.564002 0.354579 O\n0.245920 0.935998 0.854579 O\n0.245920 0.435998 0.645421 O\n0.754080 0.064002 0.145421 O\n0.182252 0.362232 0.335620 O\n0.817748 0.137768 0.835620 O\n0.817748 0.637768 0.664380 O\n0.182252 0.862232 0.164380 O\n0.048547 0.617220 0.445484 O\n0.951453 0.882780 0.945484 O\n0.951453 0.382780 0.554516 O\n0.048547 0.117220 0.054516 O\n0.002160 0.482401 0.850751 O\n0.997840 0.017599 0.350751 O\n0.997840 0.517599 0.149249 O\n0.002160 0.982401 0.649249 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.961159371699344,
"density_atomic": 0.05318536323331825,
"volume": 752.086618728624,
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"formula_full": "Pb12 W4 O24",
"formula_reduced": "Pb3WO6",
"formula_anonymous": "AB3C6",
"energy": -286.24577857,
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"spacegroup": 14
},
{
"id": "mp-780049",
"created_at": "2022-09-04T14:41:26.255108Z",
"structure_string": "Lu2 Ta14 O38\n1.0\n3.124031 -5.410980 0.000000\n3.124031 5.410980 0.000000\n0.000000 0.000000 20.039688\nLu Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.000000 Lu\n0.666667 0.333333 0.500000 Lu\n0.693733 0.027536 0.344834 Ta\n0.693733 0.027536 0.155166 Ta\n0.972464 0.306267 0.844834 Ta\n0.972464 0.306267 0.655166 Ta\n0.693733 0.666197 0.844834 Ta\n0.693733 0.666197 0.655166 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.972464 0.666197 0.155166 Ta\n0.972464 0.666197 0.344834 Ta\n0.333803 0.306267 0.155166 Ta\n0.333803 0.306267 0.344834 Ta\n0.333803 0.027536 0.844834 Ta\n0.333803 0.027536 0.655166 Ta\n0.332867 0.418910 0.653055 O\n0.332867 0.418910 0.846945 O\n0.376345 0.293210 0.250000 O\n0.581090 0.667133 0.346945 O\n0.581090 0.667133 0.153055 O\n0.376345 0.083135 0.750000 O\n0.332867 0.913957 0.153055 O\n0.332867 0.913957 0.346945 O\n0.706790 0.623655 0.750000 O\n0.666667 0.333333 0.130514 O\n0.666667 0.333333 0.869486 O\n0.666667 0.333333 0.630514 O\n0.666667 0.333333 0.369486 O\n0.916865 0.623655 0.250000 O\n0.581090 0.913957 0.653055 O\n0.581090 0.913957 0.846945 O\n0.706790 0.083135 0.250000 O\n0.759903 0.053188 0.054879 O\n0.759903 0.053188 0.445121 O\n0.086043 0.667133 0.653055 O\n0.086043 0.667133 0.846945 O\n0.916865 0.293210 0.750000 O\n0.946812 0.240097 0.945121 O\n0.946812 0.240097 0.554879 O\n0.086043 0.418910 0.346945 O\n0.086043 0.418910 0.153055 O\n0.759903 0.706715 0.554879 O\n0.759903 0.706715 0.945121 O\n0.000000 0.000000 0.334139 O\n0.000000 0.000000 0.834139 O\n0.000000 0.000000 0.665861 O\n0.000000 0.000000 0.165861 O\n0.946812 0.706715 0.054879 O\n0.946812 0.706715 0.445121 O\n0.293285 0.240097 0.054879 O\n0.293285 0.240097 0.445121 O\n0.293285 0.053188 0.945121 O\n0.293285 0.053188 0.554879 O\n",
"nsites": 54,
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"density": 8.556759244248592,
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"formula_full": "Lu2 Ta14 O38",
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{
"id": "mp-1185948",
"created_at": "2022-09-04T14:41:29.269999Z",
"structure_string": "Mg2 Pt4\n1.0\n2.459462 -4.259914 0.000000\n2.459462 4.259914 0.000000\n0.000000 0.000000 4.537281\nMg Pt\n2 4\ndirect\n0.333333 0.666667 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.500000 Pt\n0.000000 0.333398 0.000000 Pt\n0.333398 0.000000 0.000000 Pt\n0.666602 0.666602 0.000000 Pt\n",
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"formula_full": "Mg2 Pt4",
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{
"id": "mp-1104734",
"created_at": "2022-09-04T14:41:26.302772Z",
"structure_string": "Te2 Br12\n1.0\n7.428041 0.000000 0.000000\n0.000000 7.428041 0.000000\n0.000000 0.000000 11.080600\nTe Br\n2 12\ndirect\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.268374 Br\n0.000000 0.000000 0.768374 Br\n0.500000 0.500000 0.731626 Br\n0.000000 0.000000 0.231626 Br\n0.780972 0.705257 0.500000 Br\n0.219028 0.294743 0.500000 Br\n0.719028 0.205257 0.000000 Br\n0.280972 0.794743 0.000000 Br\n0.705257 0.219028 0.500000 Br\n0.294743 0.780972 0.500000 Br\n0.205257 0.280972 0.000000 Br\n0.794743 0.719028 0.000000 Br\n",
"nsites": 14,
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"formula_full": "Te2 Br12",
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{
"id": "mp-542063",
"created_at": "2022-09-04T14:41:29.523614Z",
"structure_string": "Rb8 H12 C4 O18\n1.0\n6.993953 6.316755 0.000000\n-6.993953 6.316755 0.000000\n0.000000 3.813973 6.565340\nRb H C O\n8 12 4 18\ndirect\n0.994010 0.717242 0.041433 Rb\n0.282758 0.005990 0.458567 Rb\n0.005990 0.282758 0.958567 Rb\n0.717242 0.994010 0.541433 Rb\n0.311500 0.688500 0.250000 Rb\n0.688500 0.311500 0.750000 Rb\n0.618398 0.381602 0.250000 Rb\n0.381602 0.618398 0.750000 Rb\n0.224496 0.358590 0.536143 H\n0.641410 0.775504 0.963857 H\n0.775504 0.641410 0.463857 H\n0.358590 0.224496 0.036143 H\n0.352694 0.297466 0.621619 H\n0.702534 0.647306 0.878381 H\n0.647306 0.702534 0.378381 H\n0.297466 0.352694 0.121619 H\n0.007939 0.125686 0.655336 H\n0.874314 0.992061 0.844664 H\n0.992061 0.874314 0.344664 H\n0.125686 0.007939 0.155336 H\n0.030169 0.360599 0.343944 C\n0.639401 0.969831 0.156056 C\n0.969831 0.639401 0.656056 C\n0.360599 0.030169 0.843944 C\n0.891900 0.325626 0.350496 O\n0.674374 0.108100 0.149504 O\n0.108100 0.674374 0.649504 O\n0.325626 0.891900 0.850496 O\n0.147073 0.442436 0.169315 O\n0.557564 0.852927 0.330685 O\n0.852927 0.557564 0.830685 O\n0.442436 0.147073 0.669315 O\n0.055278 0.315257 0.512131 O\n0.684743 0.944722 0.987869 O\n0.944722 0.684743 0.487869 O\n0.315257 0.055278 0.012131 O\n0.313019 0.391247 0.571158 O\n0.608753 0.686981 0.928842 O\n0.686981 0.608753 0.428842 O\n0.391247 0.313019 0.071158 O\n0.985511 0.014489 0.750000 O\n0.014489 0.985511 0.250000 O\n",
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"formula_full": "Rb8 H12 C4 O18",
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"energy": -248.05205756,
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{
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"created_at": "2022-09-04T14:41:28.851685Z",
"structure_string": "Pa1 Ga1 Tc2\n1.0\n0.000000 3.263671 3.263671\n3.263671 0.000000 3.263671\n3.263671 3.263671 0.000000\nPa Ga Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
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}