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{
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{
"id": "mp-1209686",
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"structure_string": "Pr16 Cd4 Pt4\n1.0\n0.000000 7.142335 7.142335\n7.142335 0.000000 7.142335\n7.142335 7.142335 0.000000\nPr Cd Pt\n16 4 4\ndirect\n0.348705 0.348705 0.348705 Pr\n0.348705 0.348705 0.953885 Pr\n0.348705 0.953885 0.348705 Pr\n0.953885 0.348705 0.348705 Pr\n0.807805 0.192195 0.192195 Pr\n0.192195 0.807805 0.807805 Pr\n0.192195 0.807805 0.192195 Pr\n0.807805 0.192195 0.807805 Pr\n0.192195 0.192195 0.807805 Pr\n0.807805 0.807805 0.192195 Pr\n0.934632 0.565368 0.565368 Pr\n0.565368 0.934632 0.934632 Pr\n0.565368 0.934632 0.565368 Pr\n0.934632 0.565368 0.934632 Pr\n0.565368 0.565368 0.934632 Pr\n0.934632 0.934632 0.565368 Pr\n0.579959 0.579959 0.579959 Cd\n0.579959 0.579959 0.260122 Cd\n0.579959 0.260122 0.579959 Cd\n0.260122 0.579959 0.579959 Cd\n0.142222 0.142222 0.142222 Pt\n0.142222 0.142222 0.573334 Pt\n0.142222 0.573334 0.142222 Pt\n0.573334 0.142222 0.142222 Pt\n",
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{
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},
{
"id": "mp-1016265",
"created_at": "2022-09-04T14:42:59.088270Z",
"structure_string": "Mg7 Ti1\n1.0\n3.180557 -5.508887 0.000000\n3.180557 5.508887 0.000000\n0.000000 0.000000 5.046417\nMg Ti\n7 1\ndirect\n0.168030 0.336061 0.000000 Mg\n0.168030 0.831970 0.000000 Mg\n0.663939 0.831970 0.000000 Mg\n0.991652 0.495826 0.500000 Mg\n0.504174 0.495826 0.500000 Mg\n0.504174 0.008348 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.000000 Ti\n",
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},
{
"id": "mp-8714",
"created_at": "2022-09-04T14:42:58.692528Z",
"structure_string": "Rb4 Mn2 S4\n1.0\n-3.212254 3.577035 6.651529\n3.212254 -3.577035 6.651529\n3.212254 3.577035 -6.651529\nRb Mn S\n4 2 4\ndirect\n0.808993 0.647650 0.161343 Rb\n0.191007 0.352350 0.838657 Rb\n0.513692 0.852350 0.661343 Rb\n0.486308 0.147650 0.338657 Rb\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.718864 0.401491 0.317373 S\n0.281136 0.598509 0.682627 S\n0.915882 0.098509 0.817373 S\n0.084118 0.901491 0.182627 S\n",
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"formula_full": "Rb4 Mn2 S4",
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"spacegroup": 72
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{
"id": "mp-754340",
"created_at": "2022-09-04T14:42:59.056343Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n2.982672 5.176691 0.000000\n-2.982672 5.176691 0.000000\n0.000000 0.189885 9.840999\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.664778 0.664778 0.103027 Li\n0.998847 0.998847 0.007917 Li\n0.996651 0.996651 0.505478 Li\n0.333499 0.333499 0.599509 Li\n0.337553 0.835396 0.784585 Ti\n0.835396 0.337553 0.784585 Ti\n0.169067 0.169067 0.285766 Ti\n0.829815 0.829815 0.788303 Cr\n0.171132 0.660710 0.286752 Cr\n0.660710 0.171132 0.286752 Cr\n0.668663 0.668663 0.511786 W\n0.336325 0.336325 0.014571 W\n0.325882 0.840827 0.397115 O\n0.518829 0.518829 0.659118 O\n0.661437 0.661437 0.894690 O\n0.999340 0.999340 0.690032 O\n0.004004 0.004004 0.191592 O\n0.840827 0.325882 0.397115 O\n0.516932 0.963341 0.662354 O\n0.963341 0.516932 0.662354 O\n0.162999 0.162999 0.895052 O\n0.836201 0.836201 0.401334 O\n0.038765 0.478905 0.160806 O\n0.478905 0.038765 0.160806 O\n0.326849 0.326849 0.393081 O\n0.163031 0.675128 0.901993 O\n0.483142 0.483142 0.163768 O\n0.675128 0.163031 0.901993 O\n",
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],
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"density": 5.196530903171801,
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"volume": 303.89735701342147,
"volume_molar": 6.536116644738562,
"formula_full": "Li4 Ti3 Cr3 W2 O16",
"formula_reduced": "Li4Ti3Cr3(WO8)2",
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"energy": -239.28052005,
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},
{
"id": "mp-1095953",
"created_at": "2022-09-04T14:42:58.030804Z",
"structure_string": "Zn2 Pt1 Au1\n1.0\n-4.850810 5.351265 7.576466\n4.850810 -5.351265 7.576466\n4.850810 5.351265 -7.576466\nZn Pt Au\n2 1 1\ndirect\n0.000000 0.245714 0.245714 Zn\n0.000000 0.754286 0.754286 Zn\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"volume": 786.6787017066536,
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"formula_full": "Zn2 Pt1 Au1",
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{
"id": "mp-1182863",
"created_at": "2022-09-04T14:42:58.091791Z",
"structure_string": "Al2 Tl4 O2 F10\n1.0\n4.576189 -4.680934 0.000000\n4.576189 4.680934 0.000000\n0.000000 0.000000 7.413156\nAl Tl O F\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.523841 0.148536 0.250000 Tl\n0.851464 0.476159 0.750000 Tl\n0.476159 0.851464 0.750000 Tl\n0.148536 0.523841 0.250000 Tl\n0.485755 0.485755 0.250000 O\n0.514245 0.514245 0.750000 O\n0.195937 0.804063 0.500000 F\n0.195937 0.804063 0.000000 F\n0.804063 0.195937 0.500000 F\n0.804063 0.195937 0.000000 F\n0.196416 0.196416 0.469670 F\n0.803584 0.803584 0.530330 F\n0.196416 0.196416 0.030330 F\n0.803584 0.803584 0.969670 F\n0.972295 0.972295 0.250000 F\n0.027705 0.027705 0.750000 F\n",
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"elements": [
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"density": 5.717286847549075,
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"formula_full": "Al2 Tl4 O2 F10",
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{
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"structure_string": "Ba2 Dy1 Co1 Cu2 O7\n1.0\n3.856424 0.000000 0.000000\n0.000000 3.912136 0.000000\n0.000000 0.000000 11.855544\nBa Dy Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.183930 Ba\n0.500000 0.500000 0.816070 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.360439 Cu\n0.000000 0.000000 0.639561 Cu\n0.500000 0.000000 0.379130 O\n0.500000 0.000000 0.620870 O\n0.000000 0.000000 0.152342 O\n0.000000 0.000000 0.847658 O\n0.000000 0.500000 0.378736 O\n0.000000 0.500000 0.621264 O\n0.000000 0.500000 0.000000 O\n",
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{
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"formula_full": "Nd4 Ir4 O14",
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{
"id": "mp-1232236",
"created_at": "2022-09-04T14:42:58.069798Z",
"structure_string": "Pm2 Se2\n1.0\n2.341783 -4.056087 0.000000\n2.341783 4.056087 0.000000\n0.000000 0.000000 7.496437\nPm Se\n2 2\ndirect\n0.666667 0.333333 0.498607 Pm\n0.333333 0.666667 0.998607 Pm\n0.666667 0.333333 0.876393 Se\n0.333333 0.666667 0.376393 Se\n",
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{
"id": "mp-1017451",
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"structure_string": "Mg12 Nb2 Si2\n1.0\n4.817293 0.000000 0.000000\n0.000000 6.250935 0.000000\n0.000000 0.000000 10.613758\nMg Nb Si\n12 2 2\ndirect\n0.000000 0.254365 0.086318 Mg\n0.000000 0.745635 0.086318 Mg\n0.000000 0.500000 0.833751 Mg\n0.500000 0.247043 0.919258 Mg\n0.500000 0.752957 0.919258 Mg\n0.500000 0.500000 0.667806 Mg\n0.000000 0.754365 0.586318 Mg\n0.000000 0.245635 0.586318 Mg\n0.000000 0.000000 0.333751 Mg\n0.500000 0.747043 0.419258 Mg\n0.500000 0.252957 0.419258 Mg\n0.500000 0.000000 0.167806 Mg\n0.500000 0.500000 0.179255 Nb\n0.500000 0.000000 0.679255 Nb\n0.000000 0.500000 0.308036 Si\n0.000000 0.000000 0.808036 Si\n",
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{
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"structure_string": "La1 Sn1 O3\n1.0\n4.213459 0.000000 0.000000\n0.000000 4.213459 0.000000\n0.000000 0.000000 4.213459\nLa Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.884000Z",
"spacegroup": 221
}
]
}