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{
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{
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{
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"structure_string": "Ce4 B16\n1.0\n7.173774 0.000000 0.000000\n0.000000 7.173774 0.000000\n0.000000 0.000000 4.074631\nCe B\n4 16\ndirect\n0.186874 0.686874 0.000000 Ce\n0.686874 0.813126 0.000000 Ce\n0.313126 0.186874 0.000000 Ce\n0.813126 0.313126 0.000000 Ce\n0.323861 0.461386 0.500000 B\n0.676139 0.538614 0.500000 B\n0.538614 0.323861 0.500000 B\n0.461386 0.676139 0.500000 B\n0.000000 0.000000 0.201933 B\n0.500000 0.500000 0.798067 B\n0.000000 0.000000 0.798067 B\n0.500000 0.500000 0.201933 B\n0.588005 0.088005 0.500000 B\n0.088005 0.411995 0.500000 B\n0.911995 0.588005 0.500000 B\n0.411995 0.911995 0.500000 B\n0.038614 0.176139 0.500000 B\n0.176139 0.961386 0.500000 B\n0.823861 0.038614 0.500000 B\n0.961386 0.823861 0.500000 B\n",
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{
"id": "mp-1184015",
"created_at": "2022-09-04T14:45:36.402215Z",
"structure_string": "Ga2 C2\n1.0\n1.631231 -2.825375 0.000000\n1.631231 2.825375 0.000000\n0.000000 0.000000 5.610922\nGa C\n2 2\ndirect\n0.666667 0.333333 0.865126 Ga\n0.333333 0.666667 0.365126 Ga\n0.666667 0.333333 0.509202 C\n0.333333 0.666667 0.009202 C\n",
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{
"id": "mp-1523032",
"created_at": "2022-09-04T14:45:36.487349Z",
"structure_string": "Eu2 Zr1 V1 O6\n1.0\n0.000000 -4.048560 -4.048560\n4.048560 0.000000 -4.048560\n4.048560 -4.048560 -0.000000\nEu Zr V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.742448 0.257552 0.257552 O\n0.257552 0.742448 0.742448 O\n0.742448 0.257552 0.742448 O\n0.257552 0.742448 0.257552 O\n0.742448 0.742448 0.257552 O\n0.257552 0.257552 0.742448 O\n",
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"updated_at": "2021-11-28T01:37:11.308000Z",
"spacegroup": 225
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{
"id": "mp-1180210",
"created_at": "2022-09-04T14:45:36.410534Z",
"structure_string": "Na2 O10\n1.0\n1.540846 7.402746 0.000000\n-1.540846 7.402746 0.000000\n0.000000 6.234504 7.427591\nNa O\n2 10\ndirect\n0.424518 0.424518 0.244810 Na\n0.575482 0.575482 0.755190 Na\n0.157864 0.157864 0.907274 O\n0.842136 0.842136 0.092726 O\n0.226864 0.226864 0.532387 O\n0.773136 0.773136 0.467613 O\n0.613284 0.613284 0.966987 O\n0.386716 0.386716 0.033013 O\n0.007695 0.007695 0.366515 O\n0.992305 0.992305 0.633485 O\n0.901282 0.901282 0.652250 O\n0.098718 0.098718 0.347750 O\n",
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"elements": [
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"density": 2.018507962800709,
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"volume": 169.44550815155264,
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"formula_full": "Na2 O10",
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"spacegroup": 12
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{
"id": "mp-1043730",
"created_at": "2022-09-04T14:45:36.320219Z",
"structure_string": "Ca2 Ti2 Cu2 P6 O24\n1.0\n8.805049 -0.043854 -0.030591\n4.612522 7.500348 -0.030588\n4.612515 2.563298 7.048807\nCa Ti Cu P O\n2 2 2 6 24\ndirect\n0.996546 0.996547 0.996548 Ca\n0.496546 0.496544 0.496544 Ca\n0.146060 0.146063 0.146062 Ti\n0.646059 0.646061 0.646058 Ti\n0.352361 0.352361 0.352361 Cu\n0.852367 0.852364 0.852366 Cu\n0.039389 0.460863 0.751245 P\n0.460862 0.751246 0.039389 P\n0.751245 0.039389 0.460862 P\n0.251238 0.960849 0.539403 P\n0.539403 0.251238 0.960850 P\n0.960850 0.539403 0.251238 P\n0.121253 0.517017 0.292024 O\n0.292022 0.121254 0.517017 O\n0.054762 0.271806 0.922417 O\n0.517017 0.292025 0.121253 O\n0.016980 0.621343 0.792044 O\n0.226144 0.439310 0.582188 O\n0.271805 0.922417 0.054762 O\n0.439312 0.582187 0.226145 O\n0.207027 0.999261 0.370311 O\n0.582188 0.226144 0.439310 O\n0.082115 0.939288 0.726198 O\n0.370310 0.207027 0.999262 O\n0.621343 0.792042 0.016980 O\n0.922416 0.054762 0.271805 O\n0.422417 0.771802 0.554763 O\n0.792045 0.016978 0.621343 O\n0.554765 0.422415 0.771803 O\n0.726197 0.082116 0.939285 O\n0.771801 0.554766 0.422415 O\n0.999263 0.370311 0.207027 O\n0.499264 0.707029 0.870308 O\n0.939285 0.726197 0.082116 O\n0.707028 0.870306 0.499264 O\n0.870308 0.499263 0.707028 O\n",
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{
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"structure_string": "K3 Zn1\n1.0\n5.848737 0.000000 0.000000\n0.000000 5.848737 0.000000\n0.000000 0.000000 5.848737\nK Zn\n3 1\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Zn\n",
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{
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{
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"structure_string": "Lu1 U2 S3 O2\n1.0\n-1.889513 1.889513 10.491206\n1.889513 -1.889513 10.491206\n1.889513 1.889513 -10.491206\nLu U S O\n1 2 3 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.314490 0.314490 0.000000 U\n0.685510 0.685510 0.000000 U\n0.126896 0.126896 0.000000 S\n0.873104 0.873104 0.000000 S\n0.500000 0.500000 0.000000 S\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"volume": 149.8253063972467,
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"formula_full": "Lu1 U2 S3 O2",
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{
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"structure_string": "Ce2 Sb2 Pt10\n1.0\n10.594608 -2.699553 0.000000\n10.594608 2.699553 0.000000\n9.906750 0.000000 4.624890\nCe Sb Pt\n2 2 10\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.894529 0.894529 0.894529 Sb\n0.105471 0.105471 0.105471 Sb\n0.075574 0.621174 0.523286 Pt\n0.523286 0.075574 0.621174 Pt\n0.621174 0.523286 0.075574 Pt\n0.924426 0.378826 0.476714 Pt\n0.476714 0.924426 0.378826 Pt\n0.378826 0.476714 0.924426 Pt\n0.813633 0.813633 0.813633 Pt\n0.186367 0.186367 0.186367 Pt\n0.666025 0.666025 0.666025 Pt\n0.333975 0.333975 0.333975 Pt\n",
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{
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"structure_string": "Ce4 Co1 Si6 Au1\n1.0\n4.073292 -7.055148 0.000000\n4.073292 7.055148 0.000000\n0.000000 0.000000 4.189104\nCe Co Si Au\n4 1 6 1\ndirect\n0.666667 0.333333 0.000000 Ce\n0.684234 0.842117 0.000000 Ce\n0.157883 0.842117 0.000000 Ce\n0.157883 0.315766 0.000000 Ce\n0.000000 0.000000 0.500000 Co\n0.322650 0.161325 0.500000 Si\n0.838675 0.161325 0.500000 Si\n0.838675 0.677350 0.500000 Si\n0.989263 0.494632 0.500000 Si\n0.505368 0.010737 0.500000 Si\n0.505368 0.494632 0.500000 Si\n0.333333 0.666667 0.500000 Au\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -75.62283486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9849414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.011000Z",
"spacegroup": 187
}
]
}