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{
"id": "mp-17714",
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"structure_string": "Ho8 B12 O30\n1.0\n2.199219 5.856104 0.000000\n-2.199219 5.856104 0.000000\n0.000000 2.116931 18.770728\nHo B O\n8 12 30\ndirect\n0.064622 0.667722 0.099060 Ho\n0.332278 0.935378 0.400940 Ho\n0.935378 0.332278 0.900940 Ho\n0.667722 0.064622 0.599060 Ho\n0.347226 0.927093 0.197079 Ho\n0.072907 0.652774 0.302921 Ho\n0.652774 0.072907 0.802921 Ho\n0.927093 0.347226 0.697079 Ho\n0.360462 0.978154 0.025834 B\n0.021846 0.639538 0.474166 B\n0.639538 0.021846 0.974166 B\n0.978154 0.360462 0.525834 B\n0.794897 0.340758 0.305713 B\n0.659242 0.205103 0.194287 B\n0.205103 0.659242 0.694287 B\n0.340758 0.794897 0.805713 B\n0.803334 0.390780 0.087488 B\n0.609220 0.196666 0.412512 B\n0.196666 0.609220 0.912512 B\n0.390780 0.803334 0.587488 B\n0.076848 0.561551 0.861228 O\n0.923152 0.438449 0.138772 O\n0.088545 0.494455 0.549260 O\n0.505545 0.911455 0.950740 O\n0.911455 0.505545 0.450740 O\n0.494455 0.088545 0.049260 O\n0.161973 0.809848 0.621505 O\n0.190152 0.838027 0.878495 O\n0.561551 0.076848 0.361228 O\n0.809848 0.161973 0.121505 O\n0.664759 0.466551 0.803183 O\n0.533449 0.335241 0.696817 O\n0.335241 0.533449 0.196817 O\n0.466551 0.664759 0.303183 O\n0.711812 0.458828 0.570626 O\n0.541172 0.288188 0.929374 O\n0.288188 0.541172 0.429374 O\n0.458828 0.711812 0.070626 O\n0.752921 0.992580 0.478967 O\n0.007420 0.247079 0.021033 O\n0.247079 0.007420 0.521033 O\n0.992580 0.752921 0.978967 O\n0.951334 0.685649 0.703471 O\n0.314351 0.048666 0.796529 O\n0.048666 0.314351 0.296529 O\n0.685649 0.951334 0.203471 O\n0.866688 0.133312 0.250000 O\n0.133312 0.866688 0.750000 O\n0.838027 0.190152 0.378495 O\n0.438449 0.923152 0.638772 O\n",
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"volume": 483.49097517455704,
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"spacegroup": 15
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{
"id": "mp-16720",
"created_at": "2022-09-04T14:48:25.676390Z",
"structure_string": "Th2 Al4\n1.0\n0.000000 4.029076 4.029076\n4.029076 0.000000 4.029076\n4.029076 4.029076 0.000000\nTh Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Th\n0.500000 0.500000 0.500000 Th\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n",
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"elements": [
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"chemical_system": "Al-Th",
"density": 7.261067581251925,
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"formula_full": "Th2 Al4",
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{
"id": "mp-8921",
"created_at": "2022-09-04T14:48:28.931787Z",
"structure_string": "Cd4 P6 S1 N12\n1.0\n-4.279169 4.279169 4.279169\n4.279169 -4.279169 4.279169\n4.279169 4.279169 -4.279169\nCd P S N\n4 6 1 12\ndirect\n0.663799 0.000000 0.000000 Cd\n0.000000 0.000000 0.663799 Cd\n0.000000 0.663799 0.000000 Cd\n0.336201 0.336201 0.336201 Cd\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750000 0.500000 0.250000 P\n0.250000 0.500000 0.750000 P\n0.500000 0.750000 0.250000 P\n0.500000 0.250000 0.750000 P\n0.000000 0.000000 0.000000 S\n0.710194 0.285168 0.285168 N\n0.285168 0.710194 0.285168 N\n0.289806 0.574974 0.574974 N\n0.574974 0.574974 0.289806 N\n0.425026 0.714832 0.000000 N\n0.000000 0.714832 0.425026 N\n0.574974 0.289806 0.574974 N\n0.714832 0.000000 0.425026 N\n0.425026 0.000000 0.714832 N\n0.714832 0.425026 0.000000 N\n0.285168 0.285168 0.710194 N\n0.000000 0.425026 0.714832 N\n",
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{
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"created_at": "2022-09-04T14:48:29.200603Z",
"structure_string": "Ca1 Ta4 O14\n1.0\n6.542585 -3.721118 0.000000\n6.542585 3.721118 0.000000\n4.426186 0.000000 6.087776\nCa Ta O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.923353 0.316644 0.316644 O\n0.310725 0.940226 0.940226 O\n0.316644 0.316644 0.923353 O\n0.940226 0.940226 0.310725 O\n0.940226 0.310725 0.940226 O\n0.316644 0.923353 0.316644 O\n0.076647 0.683356 0.683356 O\n0.689275 0.059774 0.059774 O\n0.683356 0.683356 0.076647 O\n0.059774 0.059774 0.689275 O\n0.059774 0.689275 0.059774 O\n0.683356 0.076647 0.683356 O\n0.364897 0.364897 0.364897 O\n0.635103 0.635103 0.635103 O\n",
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"elements": [
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"density": 5.533928132835956,
"density_atomic": 0.06409765266198542,
"volume": 296.4227114555224,
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"formula_full": "Ca1 Ta4 O14",
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"updated_at": "2021-11-28T01:39:44.193000Z",
"spacegroup": 166
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{
"id": "mp-1232424",
"created_at": "2022-09-04T14:48:27.616015Z",
"structure_string": "Pm1 Gd1 Mg2\n1.0\n0.000000 3.865525 3.865525\n3.865525 0.000000 3.865525\n3.865525 3.865525 0.000000\nPm Gd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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],
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"density": 5.043447468780661,
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"volume": 115.51954105078315,
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"formula_full": "Pm1 Gd1 Mg2",
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{
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"created_at": "2022-09-04T14:48:28.766625Z",
"structure_string": "Li4 V3 Ni3 W2 O16\n1.0\n2.998995 5.140570 0.000000\n-2.998995 5.140570 0.000000\n0.000000 0.029845 9.721523\nLi V Ni W O\n4 3 3 2 16\ndirect\n0.663445 0.663445 0.096720 Li\n0.001982 0.001982 0.013101 Li\n0.999352 0.999352 0.510564 Li\n0.332081 0.332081 0.595153 Li\n0.344768 0.836699 0.782782 V\n0.836699 0.344768 0.782782 V\n0.175038 0.175038 0.276204 V\n0.829151 0.829151 0.788652 Ni\n0.168115 0.659284 0.288758 Ni\n0.659284 0.168115 0.288758 Ni\n0.666291 0.666291 0.510205 W\n0.340401 0.340401 0.010534 W\n0.346326 0.830505 0.409737 O\n0.519751 0.519751 0.647199 O\n0.658650 0.658650 0.894803 O\n0.001683 0.001683 0.698938 O\n0.009387 0.009387 0.202636 O\n0.830505 0.346326 0.409737 O\n0.515684 0.959719 0.649700 O\n0.959719 0.515684 0.649700 O\n0.177708 0.177708 0.908125 O\n0.828381 0.828381 0.414083 O\n0.038023 0.468517 0.148495 O\n0.468517 0.038023 0.148495 O\n0.316665 0.316665 0.390783 O\n0.175408 0.659696 0.912856 O\n0.477121 0.477121 0.149751 O\n0.659696 0.175408 0.912856 O\n",
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"formula_full": "Li4 V3 Ni3 W2 O16",
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"spacegroup": 8
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{
"id": "mp-1041279",
"created_at": "2022-09-04T14:48:26.693030Z",
"structure_string": "Ca4 Cu8 Sn8 O32\n1.0\n9.005642 0.000000 0.000000\n0.000000 6.316959 0.000000\n0.000000 0.904090 12.937131\nCa Cu Sn O\n4 8 8 32\ndirect\n0.169316 0.123480 0.015206 Ca\n0.830684 0.876520 0.984794 Ca\n0.669316 0.876520 0.484794 Ca\n0.330684 0.123480 0.515206 Ca\n0.192836 0.736243 0.833065 Cu\n0.060443 0.390109 0.621783 Cu\n0.939557 0.609891 0.378217 Cu\n0.807164 0.263757 0.166935 Cu\n0.307164 0.736243 0.333065 Cu\n0.439557 0.390109 0.121783 Cu\n0.692836 0.263757 0.666935 Cu\n0.560443 0.609891 0.878217 Cu\n0.453020 0.087162 0.827428 Sn\n0.046980 0.087162 0.327428 Sn\n0.076427 0.563092 0.152530 Sn\n0.953020 0.912838 0.672572 Sn\n0.923573 0.436908 0.847470 Sn\n0.576427 0.436908 0.347470 Sn\n0.423573 0.563092 0.652530 Sn\n0.546980 0.912838 0.172572 Sn\n0.258827 0.015970 0.354402 O\n0.995079 0.664692 0.591224 O\n0.561873 0.196459 0.449237 O\n0.061873 0.803541 0.050763 O\n0.241173 0.015970 0.854402 O\n0.741173 0.984030 0.645598 O\n0.108746 0.106044 0.613129 O\n0.852245 0.541247 0.173568 O\n0.647755 0.541247 0.673568 O\n0.892228 0.300879 0.705477 O\n0.392228 0.699121 0.794523 O\n0.147755 0.458753 0.826432 O\n0.891254 0.893956 0.386871 O\n0.517173 0.784579 0.321977 O\n0.250068 0.450571 0.575679 O\n0.249932 0.450571 0.075679 O\n0.017173 0.215421 0.178023 O\n0.352245 0.458753 0.326432 O\n0.482827 0.215421 0.678023 O\n0.438127 0.803541 0.550763 O\n0.504921 0.664692 0.091224 O\n0.107772 0.699121 0.294523 O\n0.758827 0.984030 0.145598 O\n0.391254 0.106044 0.113129 O\n0.938127 0.196459 0.949237 O\n0.750068 0.549429 0.924321 O\n0.004921 0.335308 0.408776 O\n0.495079 0.335308 0.908776 O\n0.608746 0.893956 0.886871 O\n0.749932 0.549429 0.424321 O\n0.607772 0.300879 0.205477 O\n0.982827 0.784579 0.821977 O\n",
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"formula_full": "Ca4 Cu8 Sn8 O32",
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{
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"structure_string": "Sr2 Zn1 Mo1 O6\n1.0\n0.000000 4.023242 4.023242\n4.023242 0.000000 4.023242\n4.023242 4.023242 0.000000\nSr Zn Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.758982 0.241018 0.758982 O\n0.241018 0.241018 0.758982 O\n0.758982 0.758982 0.241018 O\n0.758982 0.241018 0.241018 O\n0.241018 0.758982 0.241018 O\n0.241018 0.758982 0.758982 O\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:48:28.874259Z",
"structure_string": "Na1 Sm1 Mn1 W1 O6\n1.0\n0.000000 -4.015021 -4.015021\n4.015021 0.000000 -4.015021\n4.015021 -4.015021 0.000000\nNa Sm Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.740483 0.259517 0.259517 O\n0.259517 0.740483 0.740483 O\n0.740483 0.259517 0.740483 O\n0.259517 0.740483 0.259517 O\n0.740483 0.740483 0.259517 O\n0.259517 0.259517 0.740483 O\n",
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],
"chemical_system": "Mn-Na-O-Sm-W",
"density": 6.518167699006095,
"density_atomic": 0.07725143240789294,
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"formula_full": "Na1 Sm1 Mn1 W1 O6",
"formula_reduced": "NaSmMnWO6",
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},
{
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}
]
}