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{
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"results": [
{
"id": "mp-1220591",
"created_at": "2022-09-04T14:39:46.418652Z",
"structure_string": "Pr4 C2 Br5\n1.0\n0.000000 3.945719 0.000000\n0.077197 0.000000 8.315391\n9.246257 1.972860 -2.651495\nPr C Br\n4 2 5\ndirect\n0.002846 0.202340 0.994307 Pr\n0.004191 0.794219 0.991618 Pr\n0.666639 0.885635 0.666722 Pr\n0.340084 0.109202 0.319832 Pr\n0.465851 0.023995 0.068298 C\n0.541229 0.972017 0.917542 C\n0.167201 0.614740 0.665598 Br\n0.840101 0.379273 0.319797 Br\n0.501424 0.499805 0.997152 Br\n0.168829 0.165103 0.662341 Br\n0.839204 0.828970 0.321592 Br\n",
"nsites": 11,
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"elements": [
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],
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"formula_full": "Pr4 C2 Br5",
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"spacegroup": 12
},
{
"id": "mp-759285",
"created_at": "2022-09-04T14:39:46.438052Z",
"structure_string": "Li4 Fe7 O2 F14\n1.0\n6.187905 0.000000 0.000000\n-3.056987 5.417531 0.000000\n-2.923726 -1.872972 10.201766\nLi Fe O F\n4 7 2 14\ndirect\n0.356964 0.888589 0.813026 Li\n0.621215 0.576728 0.680017 Li\n0.378785 0.423272 0.319983 Li\n0.643036 0.111411 0.186974 Li\n0.000000 0.000000 0.000000 Fe\n0.014445 0.253548 0.749418 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.985555 0.746452 0.250582 Fe\n0.500000 0.000000 0.500000 Fe\n0.771999 0.436415 0.112108 O\n0.228001 0.563585 0.887892 O\n0.238875 0.104150 0.875515 F\n0.753128 0.105587 0.879684 F\n0.240648 0.356230 0.126259 F\n0.759352 0.643770 0.873741 F\n0.246872 0.894413 0.120316 F\n0.761125 0.895850 0.124485 F\n0.760016 0.602878 0.379511 F\n0.249123 0.627515 0.377406 F\n0.244410 0.088632 0.366669 F\n0.730155 0.138933 0.381237 F\n0.755590 0.911368 0.633331 F\n0.269845 0.861067 0.618763 F\n0.239984 0.397122 0.620489 F\n0.750877 0.372485 0.622594 F\n",
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"elements": [
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"O",
"F"
],
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"density": 3.479678355780185,
"density_atomic": 0.07894840560659233,
"volume": 341.99550697127,
"volume_molar": 7.627944749142775,
"formula_full": "Li4 Fe7 O2 F14",
"formula_reduced": "Li4Fe7(OF7)2",
"formula_anonymous": "A2B4C7D14",
"energy": -172.40335552,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.418000Z",
"spacegroup": 2
},
{
"id": "mp-571507",
"created_at": "2022-09-04T14:39:46.460643Z",
"structure_string": "Ta4 H80 C24 N12 Cl16\n1.0\n18.470848 0.000000 0.000000\n0.000000 8.884063 0.000000\n0.000000 5.899343 9.998445\nTa H C N Cl\n4 80 24 12 16\ndirect\n0.622452 0.953630 0.281801 Ta\n0.122452 0.046370 0.218199 Ta\n0.377548 0.046370 0.718199 Ta\n0.877548 0.953630 0.781801 Ta\n0.324840 0.757249 0.575398 H\n0.579428 0.214312 0.444189 H\n0.809136 0.952208 0.095062 H\n0.816969 0.826006 0.335739 H\n0.516633 0.230938 0.818301 H\n0.909441 0.493806 0.362987 H\n0.502671 0.568348 0.106056 H\n0.928990 0.183058 0.444663 H\n0.675160 0.242751 0.424602 H\n0.002671 0.431652 0.393944 H\n0.715690 0.695507 0.001895 H\n0.409441 0.506194 0.137013 H\n0.403055 0.105116 0.385298 H\n0.119193 0.701730 0.217648 H\n0.160172 0.224887 0.924311 H\n0.655270 0.592175 0.316343 H\n0.997329 0.568348 0.606056 H\n0.844730 0.592175 0.816343 H\n0.749156 0.613734 0.792552 H\n0.090559 0.506194 0.637013 H\n0.826422 0.317642 0.300767 H\n0.231435 0.074667 0.587549 H\n0.866662 0.152531 0.276199 H\n0.214861 0.493603 0.042428 H\n0.175160 0.757249 0.075398 H\n0.096945 0.105116 0.885298 H\n0.968499 0.541292 0.225356 H\n0.633338 0.152531 0.776199 H\n0.250844 0.386266 0.207448 H\n0.173578 0.682358 0.699233 H\n0.920572 0.214312 0.944189 H\n0.615473 0.378707 0.658890 H\n0.071010 0.816942 0.555337 H\n0.784310 0.695507 0.501895 H\n0.031501 0.458708 0.774644 H\n0.384527 0.621293 0.341110 H\n0.215690 0.304493 0.498105 H\n0.366662 0.847469 0.223801 H\n0.731435 0.925333 0.912451 H\n0.531501 0.541292 0.725356 H\n0.590559 0.493806 0.862987 H\n0.344730 0.407825 0.683657 H\n0.596945 0.894884 0.614702 H\n0.468499 0.458708 0.274644 H\n0.619193 0.298270 0.282352 H\n0.884527 0.378707 0.158890 H\n0.249156 0.386266 0.707448 H\n0.326422 0.682358 0.199233 H\n0.660172 0.775113 0.575689 H\n0.339828 0.224887 0.424311 H\n0.183031 0.173994 0.664261 H\n0.316969 0.173994 0.164261 H\n0.690864 0.952208 0.595062 H\n0.839828 0.775113 0.075689 H\n0.420572 0.785688 0.555811 H\n0.428990 0.816942 0.055337 H\n0.016633 0.769062 0.681699 H\n0.133338 0.847469 0.723801 H\n0.190864 0.047792 0.904938 H\n0.155270 0.407825 0.183657 H\n0.903055 0.894884 0.114702 H\n0.285139 0.493603 0.542428 H\n0.309136 0.047792 0.404938 H\n0.284310 0.304493 0.998105 H\n0.268565 0.074667 0.087549 H\n0.079428 0.785688 0.055811 H\n0.714861 0.506397 0.457572 H\n0.115473 0.621293 0.841110 H\n0.785139 0.506397 0.957572 H\n0.483367 0.769062 0.181699 H\n0.673578 0.317642 0.800767 H\n0.824840 0.242751 0.924602 H\n0.768565 0.925333 0.412451 H\n0.497329 0.431652 0.893944 H\n0.750844 0.613734 0.292552 H\n0.380807 0.701730 0.717648 H\n0.683031 0.826006 0.835739 H\n0.983367 0.230938 0.318301 H\n0.880807 0.298270 0.782352 H\n0.571010 0.183058 0.944663 H\n0.771388 0.809186 0.402893 C\n0.728612 0.809186 0.902893 C\n0.626544 0.205784 0.389253 C\n0.456016 0.551521 0.169503 C\n0.294350 0.384856 0.645521 C\n0.373456 0.794216 0.610747 C\n0.043984 0.551521 0.669503 C\n0.125732 0.718094 0.735919 C\n0.205650 0.384856 0.145521 C\n0.126544 0.794216 0.110747 C\n0.873456 0.205784 0.889253 C\n0.228612 0.190814 0.597107 C\n0.146451 0.094689 0.942259 C\n0.956016 0.448479 0.330497 C\n0.374268 0.718094 0.235919 C\n0.874268 0.281906 0.264081 C\n0.705650 0.615144 0.354479 C\n0.271388 0.190814 0.097107 C\n0.353549 0.094689 0.442259 C\n0.853549 0.905311 0.057741 C\n0.794350 0.615144 0.854479 C\n0.646451 0.905311 0.557741 C\n0.543984 0.448479 0.830497 C\n0.625732 0.281906 0.764081 C\n0.938063 0.276193 0.344738 N\n0.365133 0.972296 0.584964 N\n0.796435 0.781112 0.851575 N\n0.634867 0.027704 0.415036 N\n0.438063 0.723807 0.155262 N\n0.703565 0.781112 0.351575 N\n0.865133 0.027704 0.915036 N\n0.561937 0.276193 0.844738 N\n0.203565 0.218888 0.148425 N\n0.061937 0.723807 0.655262 N\n0.296435 0.218888 0.648425 N\n0.134867 0.972296 0.084964 N\n0.898247 0.884429 0.596298 Cl\n0.961966 0.718944 0.913382 Cl\n0.986513 0.142861 0.684913 Cl\n0.101753 0.115571 0.403702 Cl\n0.601753 0.884429 0.096298 Cl\n0.538034 0.718944 0.413382 Cl\n0.805222 0.195959 0.618417 Cl\n0.694778 0.195959 0.118417 Cl\n0.461966 0.281056 0.586618 Cl\n0.194778 0.804041 0.381583 Cl\n0.398247 0.115571 0.903702 Cl\n0.038034 0.281056 0.086618 Cl\n0.486513 0.857139 0.815087 Cl\n0.305222 0.804041 0.881583 Cl\n0.513487 0.142861 0.184913 Cl\n0.013487 0.857139 0.315087 Cl\n",
"nsites": 136,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
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"density": 1.8501084844071425,
"density_atomic": 0.08289111515629351,
"volume": 1640.7066033985454,
"volume_molar": 7.265122140829069,
"formula_full": "Ta4 H80 C24 N12 Cl16",
"formula_reduced": "TaH20C6N3Cl4",
"formula_anonymous": "AB3C4D6E20",
"energy": -734.58789338,
"energy_per_atom": -5.401381568970588,
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"updated_at": "2021-11-28T01:34:27.104000Z",
"spacegroup": 14
},
{
"id": "mp-755828",
"created_at": "2022-09-04T14:39:46.502526Z",
"structure_string": "Li2 V4 Cr1 Cu1 O12\n1.0\n4.536209 5.165056 0.000000\n-4.536209 5.165056 0.000000\n0.000000 2.096589 5.422040\nLi V Cr Cu O\n2 4 1 1 12\ndirect\n0.765239 0.234761 0.000000 Li\n0.249504 0.750496 0.500000 Li\n0.805392 0.605691 0.517306 V\n0.608711 0.799566 0.012051 V\n0.394309 0.194608 0.482694 V\n0.200434 0.391289 0.987949 V\n0.916968 0.083032 0.500000 Cr\n0.097695 0.902305 0.000000 Cu\n0.977288 0.804389 0.416984 O\n0.900074 0.354419 0.580643 O\n0.792266 0.983237 0.875593 O\n0.631446 0.657859 0.308023 O\n0.645581 0.099926 0.419357 O\n0.634617 0.633458 0.819049 O\n0.342141 0.368554 0.691977 O\n0.369793 0.910377 0.062524 O\n0.366542 0.365383 0.180951 O\n0.195611 0.022712 0.583016 O\n0.089623 0.630207 0.937476 O\n0.016763 0.207734 0.124407 O\n",
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{
"id": "mp-1019256",
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"structure_string": "Sm2 Tl2 Zn2\n1.0\n2.373952 -4.111805 0.000000\n2.373952 4.111805 0.000000\n0.000000 0.000000 7.530721\nSm Tl Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
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{
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},
{
"id": "mp-756518",
"created_at": "2022-09-04T14:39:46.303281Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.095769 -2.963158 0.000000\n5.095769 2.963158 0.000000\n3.372710 0.000000 4.834459\nLi Fe Co O\n2 3 1 8\ndirect\n0.880185 0.880185 0.880185 Li\n0.501266 0.501266 0.501266 Li\n0.993038 0.502861 0.502861 Fe\n0.502861 0.993038 0.502861 Fe\n0.502861 0.502861 0.993038 Fe\n0.116712 0.116712 0.116712 Co\n0.745942 0.745942 0.745942 O\n0.747141 0.747141 0.292920 O\n0.747141 0.292920 0.747141 O\n0.292920 0.747141 0.747141 O\n0.712246 0.252415 0.252415 O\n0.252415 0.712246 0.252415 O\n0.252415 0.252415 0.712246 O\n0.252857 0.252857 0.252857 O\n",
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{
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