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{
"id": "jvasp-30444",
"created_at": "2022-09-04T14:38:04.116170Z",
"updated_at": "2022-09-04T14:38:04.116194Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
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{
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"structure_string": "Li2 Fe2 P2 O8\n1.0\n2.825960 4.129216 -0.000000\n-2.825960 4.129216 -0.000000\n0.000000 0.000000 6.199725\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.183107 0.183107 0.250000 Fe\n0.816894 0.816894 0.750001 Fe\n0.146017 0.146017 0.750001 P\n0.853984 0.853984 0.250000 P\n0.188173 0.748805 0.250000 O\n0.251196 0.811828 0.750001 O\n0.256536 0.256536 0.547875 O\n0.256536 0.256536 0.952127 O\n0.743465 0.743465 0.047874 O\n0.743465 0.743465 0.452126 O\n0.748805 0.188173 0.250000 O\n0.811828 0.251196 0.750001 O\n",
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"volume": 144.68917271767796,
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"spacegroup": 63
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{
"id": "jvasp-107819",
"created_at": "2022-09-04T14:38:17.881453Z",
"updated_at": "2022-09-04T14:38:17.881478Z",
"structure_string": "K2 Ag1 Sb1 Cl6\n1.0\n6.478854 -0.000000 3.740568\n2.159618 6.108322 3.740568\n-0.000000 -0.000000 7.481136\nK Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Sb\n0.750098 0.249901 0.249902 Cl\n0.249902 0.249901 0.750099 Cl\n0.249902 0.750098 0.750099 Cl\n0.249902 0.750098 0.249902 Cl\n0.750098 0.249901 0.750099 Cl\n0.750098 0.750098 0.249902 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.03377632027133088,
"volume": 296.0654067603668,
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"formula_full": "K2 Ag1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-45805",
"created_at": "2022-09-04T14:38:05.128865Z",
"updated_at": "2022-09-04T14:38:05.128890Z",
"structure_string": "Li8 Cr1 Fe3 O12\n1.0\n4.839255 -0.004218 -0.000412\n0.015366 4.840807 -0.000113\n0.000810 0.000096 8.253330\nLi Cr Fe O\n8 1 3 12\ndirect\n0.000000 0.499996 0.234002 Li\n0.999988 0.500002 0.923059 Li\n0.000002 -0.000005 0.251553 Li\n0.000001 0.000001 0.562484 Li\n0.499994 0.500000 0.068500 Li\n0.499996 0.500005 0.754019 Li\n0.499999 0.000000 0.418526 Li\n0.500005 0.000006 0.731867 Li\n0.000003 0.000001 0.898529 Cr\n0.499999 0.500001 0.401745 Fe\n0.500000 -0.000002 0.086660 Fe\n0.000001 0.500001 0.583453 Fe\n0.174797 0.713781 0.418515 O\n0.861141 0.252682 0.741877 O\n0.825205 0.286216 0.418514 O\n0.822386 0.214985 0.068655 O\n0.672078 0.782418 0.920096 O\n0.673777 0.715580 0.567620 O\n0.647987 0.750948 0.244262 O\n0.352015 0.249050 0.244262 O\n0.326227 0.284424 0.567618 O\n0.327924 0.217582 0.920098 O\n0.177618 0.785015 0.068653 O\n0.138860 0.747320 0.741877 O\n",
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"volume": 193.3422155425702,
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"formula_full": "Li8 Cr1 Fe3 O12",
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"formula_anonymous": "AB3C8D12",
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{
"id": "jvasp-44708",
"created_at": "2022-09-04T14:38:05.130531Z",
"updated_at": "2022-09-04T14:38:05.130551Z",
"structure_string": "Li4 Cr2 Cu2 O8\n1.0\n6.031987 -0.591754 0.015835\n-0.223506 6.056821 0.015835\n-2.892950 -2.721910 3.971777\nLi Cr Cu O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.499999 Li\n0.500000 0.000000 -0.000001 Li\n0.499999 0.500000 -0.000001 Li\n-0.000001 0.500000 -0.000001 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264195 0.735809 0.015063 O\n0.271059 0.199265 0.485161 O\n0.264190 0.735803 0.484935 O\n0.800734 0.728940 0.014837 O\n0.199265 0.271060 0.985161 O\n0.735809 0.264196 0.515063 O\n0.728940 0.800734 0.514837 O\n0.735804 0.264191 0.984936 O\n",
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"volume": 145.15642587802503,
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"formula_full": "Li4 Cr2 Cu2 O8",
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"spacegroup": 74
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{
"id": "jvasp-47105",
"created_at": "2022-09-04T14:38:04.360486Z",
"updated_at": "2022-09-04T14:38:04.360497Z",
"structure_string": "Li1 Mn1 P1 O4\n1.0\n0.000000 4.825903 -0.000000\n2.412950 -2.412950 3.761581\n4.825903 -0.000000 0.000000\nLi Mn P O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.500000 0.750000 P\n0.451534 0.264231 0.060983 O\n0.674788 0.735769 0.451534 O\n0.812697 0.264231 0.674788 O\n0.060983 0.735769 0.812697 O\n",
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"formula_full": "Li1 Mn1 P1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-44655",
"created_at": "2022-09-04T14:38:07.565931Z",
"updated_at": "2022-09-04T14:38:07.565958Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n0.000000 4.811175 -0.000588\n5.842601 0.000000 0.000000\n0.000000 -0.070913 -9.828547\nMn Fe P O\n1 3 4 16\ndirect\n0.073299 0.000000 0.720829 Mn\n0.441398 0.000000 0.225996 Fe\n0.561891 0.500000 0.775816 Fe\n0.941813 0.500000 0.274965 Fe\n0.106893 0.500000 0.591828 P\n0.386558 0.500000 0.091496 P\n0.610990 0.000000 0.904419 P\n0.893619 0.000000 0.410419 P\n0.743419 0.793906 0.338736 O\n0.795719 0.500000 0.617658 O\n0.698968 0.500000 0.120896 O\n0.757644 0.207173 0.833356 O\n0.757644 0.792827 0.833356 O\n0.653854 0.000000 0.058505 O\n0.333236 0.500000 0.938448 O\n0.205208 0.000000 0.382981 O\n0.240189 0.293361 0.164596 O\n0.294277 0.000000 0.876678 O\n0.743419 0.206094 0.338736 O\n0.256072 0.706841 0.665576 O\n0.256072 0.293159 0.665576 O\n0.165769 0.500000 0.439554 O\n0.240189 0.706639 0.164596 O\n0.841858 0.000000 0.564987 O\n",
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{
"id": "jvasp-110199",
"created_at": "2022-09-04T14:38:18.977533Z",
"updated_at": "2022-09-04T14:38:18.977557Z",
"structure_string": "Nb3 Sn1 Ge1 Mo3\n1.0\n5.143372 -0.002414 0.007274\n0.007260 5.143367 0.007274\n-0.002418 -0.002414 5.143376\nNb Sn Ge Mo\n3 1 1 3\ndirect\n0.255574 0.998301 0.500579 Nb\n0.998300 0.500581 0.255573 Nb\n0.500580 0.255576 0.998300 Nb\n0.998809 0.998812 0.998809 Sn\n0.499938 0.499940 0.499938 Ge\n0.747484 0.998724 0.500590 Mo\n0.998722 0.500592 0.747484 Mo\n0.500590 0.747486 0.998722 Mo\n",
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{
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"created_at": "2022-09-04T14:38:05.143192Z",
"updated_at": "2022-09-04T14:38:05.143216Z",
"structure_string": "Li4 Fe3 Co1 O8\n1.0\n5.070396 -0.005557 0.003128\n-0.031055 5.460676 -0.001055\n-0.013624 -0.028888 6.363736\nLi Fe Co O\n4 3 1 8\ndirect\n0.994292 0.083994 0.625880 Li\n0.498934 0.418462 0.123279 Li\n0.994707 0.582287 0.876617 Li\n0.499045 0.915814 0.374612 Li\n0.004677 0.082431 0.122781 Fe\n0.495901 0.414932 0.629761 Fe\n0.998091 0.583444 0.375806 Fe\n0.502989 0.914787 0.870720 Co\n0.366432 0.069497 0.110125 O\n0.390540 0.091780 0.638735 O\n0.885703 0.412017 0.129643 O\n0.874527 0.423110 0.621010 O\n0.374991 0.573065 0.381582 O\n0.390229 0.592215 0.862739 O\n0.887138 0.915174 0.368865 O\n0.868208 0.926989 0.887849 O\n",
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{
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"created_at": "2022-09-04T14:38:19.032049Z",
"updated_at": "2022-09-04T14:38:19.032058Z",
"structure_string": "La2 Ni4 Ge3 P1\n1.0\n4.154125 -0.000000 0.000000\n0.000000 4.154125 0.000000\n-0.000000 -0.000000 9.861351\nLa Ni Ge P\n2 4 3 1\ndirect\n0.000000 0.000000 0.005462 La\n0.499999 0.499999 0.496730 La\n-0.000000 0.499999 0.241821 Ni\n0.499999 0.000000 0.753220 Ni\n0.499999 0.000000 0.241821 Ni\n-0.000000 0.499999 0.753220 Ni\n0.000000 0.000000 0.634728 Ge\n0.000000 0.000000 0.365632 Ge\n0.499999 0.499999 0.869301 Ge\n0.499999 0.499999 0.138062 P\n",
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{
"id": "jvasp-45891",
"created_at": "2022-09-04T14:38:07.882152Z",
"updated_at": "2022-09-04T14:38:07.882177Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.003691 0.012395 0.013947\n-0.047986 5.313935 -0.003771\n0.007367 -0.064235 6.377099\nLi Fe Si O\n3 2 2 8\ndirect\n0.501893 0.176681 0.002317 Li\n0.005479 0.821332 0.501477 Li\n0.998777 0.342552 0.754176 Li\n0.005985 0.829645 0.017207 Fe\n0.501497 0.167351 0.500351 Fe\n0.009980 0.325715 0.252745 Si\n0.503419 0.678181 0.754769 Si\n0.894396 0.185685 0.035140 O\n0.333787 0.279253 0.253255 O\n0.934405 0.624263 0.254129 O\n0.891549 0.188932 0.469407 O\n0.394199 0.827575 0.547872 O\n0.836149 0.684905 0.761863 O\n0.400654 0.379838 0.746472 O\n0.385758 0.827647 0.961501 O\n",
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"formula_full": "Li3 Fe2 Si2 O8",
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{
"id": "jvasp-44746",
"created_at": "2022-09-04T14:38:11.235176Z",
"updated_at": "2022-09-04T14:38:11.235212Z",
"structure_string": "Li2 Fe1 Cu1 O4\n1.0\n0.000000 5.565729 0.356670\n2.782359 0.000000 0.000000\n0.000000 -2.182376 -4.717244\nLi Fe Cu O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.787155 0.000000 0.236272 O\n0.229810 0.500000 0.321471 O\n0.212844 0.000000 0.763727 O\n0.770189 0.500000 0.678528 O\n",
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"formula_full": "Li2 Fe1 Cu1 O4",
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}
]
}