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{
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{
"id": "mp-625054",
"created_at": "2022-09-04T14:47:11.876498Z",
"structure_string": "Al2 H2 O4\n1.0\n1.448859 -6.124873 0.000000\n1.448859 6.124873 0.000000\n0.000000 0.000000 3.736531\nAl H O\n2 2 4\ndirect\n0.318657 0.681343 0.749912 Al\n0.681343 0.318657 0.249912 Al\n0.977674 0.022326 0.563548 H\n0.022326 0.977674 0.063548 H\n0.709798 0.290202 0.749302 O\n0.290202 0.709798 0.249302 O\n0.920533 0.079467 0.755584 O\n0.079467 0.920533 0.255584 O\n",
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{
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"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n4.964232 0.000000 0.000000\n-0.295799 5.745268 0.000000\n-0.267272 -2.056550 6.394788\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.389042 0.981473 0.750941 H\n0.610958 0.018527 0.249059 H\n0.773043 0.333502 0.872139 H\n0.226957 0.666498 0.127861 H\n0.589815 0.702916 0.945675 H\n0.410185 0.297084 0.054325 H\n0.154830 0.451005 0.650399 H\n0.845170 0.548995 0.349601 H\n0.423546 0.294689 0.624160 H\n0.576454 0.705311 0.375840 H\n0.265152 0.334038 0.413020 H\n0.734848 0.665962 0.586980 H\n0.761442 0.697747 0.445424 N\n0.238558 0.302253 0.554576 N\n0.207839 0.893897 0.718542 O\n0.792161 0.106103 0.281458 O\n0.282454 0.840038 0.148337 O\n0.717546 0.159962 0.851663 O\n0.765818 0.671083 0.886278 O\n0.234182 0.328917 0.113722 O\n",
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"formula_full": "Cu1 Sn1 H12 N2 O6",
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"updated_at": "2021-11-28T01:37:38.573000Z",
"spacegroup": 2
},
{
"id": "mp-939487",
"created_at": "2022-09-04T14:40:08.308887Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.752878 0.000000 0.000000\n-2.040088 6.405637 0.000000\n-0.255249 -0.288422 4.949269\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.750941 0.389042 0.981473 H\n0.249059 0.610958 0.018527 H\n0.872139 0.773043 0.333502 H\n0.127861 0.226957 0.666498 H\n0.945675 0.589815 0.702916 H\n0.054325 0.410185 0.297084 H\n0.650399 0.154830 0.451005 H\n0.349601 0.845170 0.548995 H\n0.624160 0.423546 0.294689 H\n0.375840 0.576454 0.705311 H\n0.413020 0.265152 0.334038 H\n0.586980 0.734848 0.665962 H\n0.445424 0.761442 0.697747 N\n0.554576 0.238558 0.302253 N\n0.718542 0.207839 0.893897 O\n0.281458 0.792161 0.106103 O\n0.148337 0.282454 0.840038 O\n0.851663 0.717546 0.159962 O\n0.886278 0.765818 0.671083 O\n0.113722 0.234182 0.328917 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.8985481528785524,
"density_atomic": 0.12062411322725357,
"volume": 182.384760487751,
"volume_molar": 4.992485000618741,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
"formula_anonymous": "ABC2D6E12",
"energy": -102.13093847,
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"updated_at": "2021-11-28T01:34:46.297000Z",
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{
"id": "mp-1233465",
"created_at": "2022-09-04T14:41:46.290399Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-3.994375 3.164342 4.745802\n5.033679 -1.701897 5.468389\n3.944071 1.922050 -5.748680\nMg Al H O\n1 4 12 12\ndirect\n0.440702 0.637325 0.577696 Mg\n0.495216 0.851460 0.301393 Al\n0.497608 0.156910 0.669079 Al\n0.000959 0.669035 0.655580 Al\n0.983634 0.308318 0.332900 Al\n0.994410 0.967098 0.554589 H\n0.953094 0.945131 0.229090 H\n0.569479 0.507352 0.838345 H\n0.449896 0.489763 0.186331 H\n0.885850 0.623965 0.208236 H\n0.842672 0.323560 0.565256 H\n0.327774 0.140054 0.218571 H\n0.766568 0.931789 0.802781 H\n0.563223 0.749591 0.996650 H\n0.491165 0.083526 0.987445 H\n0.985706 0.372180 0.998797 H\n0.949013 0.711395 0.000986 H\n0.903530 0.894670 0.579345 O\n0.080824 0.075319 0.388513 O\n0.408299 0.385331 0.626637 O\n0.555750 0.598840 0.367441 O\n0.022543 0.582586 0.391227 O\n0.987394 0.405465 0.606530 O\n0.497092 0.111402 0.387294 O\n0.551495 0.906227 0.627359 O\n0.411689 0.797347 0.979706 O\n0.574227 0.191699 0.994727 O\n0.922614 0.264752 0.008287 O\n0.081259 0.743762 0.986746 O\n",
"nsites": 29,
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.3222334360476697,
"density_atomic": 0.12058771575106231,
"volume": 240.48884100157215,
"volume_molar": 4.9939919024852655,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -171.72103073,
"energy_per_atom": -5.921414852758621,
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"updated_at": "2021-11-28T01:35:25.436000Z",
"spacegroup": 1
},
{
"id": "mp-977164",
"created_at": "2022-09-04T14:46:10.720998Z",
"structure_string": "Li3 H3 N2\n1.0\n3.460479 0.000000 0.000000\n0.000000 3.729463 0.000000\n0.000000 0.163904 5.140849\nLi H N\n3 3 2\ndirect\n0.000000 0.458237 0.238737 Li\n0.500000 0.962599 0.316562 Li\n0.000000 0.608730 0.680292 Li\n0.229279 0.039178 0.907126 H\n0.500000 0.301423 0.632762 H\n0.770721 0.039178 0.907126 H\n0.000000 0.949269 0.020308 N\n0.500000 0.479386 0.473086 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.2979742705155877,
"density_atomic": 0.12057926113856718,
"volume": 66.34640090227926,
"volume_molar": 4.99434206441146,
"formula_full": "Li3 H3 N2",
"formula_reduced": "Li3H3N2",
"formula_anonymous": "A2B3C3",
"energy": -37.09245918,
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"updated_at": "2021-11-28T01:37:24.199000Z",
"spacegroup": 6
},
{
"id": "mp-1183423",
"created_at": "2022-09-04T14:48:30.221310Z",
"structure_string": "Be3 Co1\n1.0\n-1.544603 1.544603 3.476131\n1.544603 -1.544603 3.476131\n1.544603 1.544603 -3.476131\nBe Co\n3 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Co\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.303331888566041,
"density_atomic": 0.1205785667256906,
"volume": 33.173391495851604,
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"formula_full": "Be3 Co1",
"formula_reduced": "Be3Co",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:39:57.806000Z",
"spacegroup": 139
},
{
"id": "mp-1226310",
"created_at": "2022-09-04T14:46:06.980758Z",
"structure_string": "Cr2 Fe2 B4\n1.0\n2.937635 0.000000 0.000000\n0.000000 4.112914 0.000000\n0.000000 0.000000 5.491280\nCr Fe B\n2 2 4\ndirect\n0.000000 0.126061 0.679685 Cr\n0.000000 0.873939 0.179685 Cr\n0.500000 0.364237 0.321138 Fe\n0.500000 0.635763 0.821138 Fe\n0.000000 0.628382 0.534369 B\n0.000000 0.371618 0.034369 B\n0.500000 0.856210 0.464809 B\n0.500000 0.143790 0.964809 B\n",
"nsites": 8,
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],
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"volume": 66.34696351731264,
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"formula_full": "Cr2 Fe2 B4",
"formula_reduced": "CrFeB2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:27.975000Z",
"spacegroup": 26
},
{
"id": "mp-34465",
"created_at": "2022-09-04T14:44:24.757748Z",
"structure_string": "Li2 H1 N1\n1.0\n-1.727571 1.773195 2.707375\n1.727571 -1.773195 2.707375\n1.727571 1.773195 -2.707375\nLi H N\n2 1 1\ndirect\n0.716125 0.194087 0.477962 Li\n0.283875 0.761837 0.477962 Li\n0.000000 0.762511 0.762511 H\n0.000000 0.061565 0.061565 N\n",
"nsites": 4,
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"volume": 33.17422674857667,
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"formula_full": "Li2 H1 N1",
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"updated_at": "2021-11-28T01:36:29.976000Z",
"spacegroup": 44
},
{
"id": "mp-1173879",
"created_at": "2022-09-04T14:42:01.488252Z",
"structure_string": "Li8 Co4 O12\n1.0\n2.280283 3.930641 1.935926\n-7.331108 4.253025 -0.000012\n-0.159320 -0.274641 5.033434\nLi Co O\n8 4 12\ndirect\n0.499998 0.333370 0.500000 Li\n0.000000 0.833364 0.499999 Li\n0.500001 0.833319 0.000000 Li\n0.000000 0.333322 0.999999 Li\n0.499999 0.671917 0.499999 Li\n0.000000 0.171933 0.500000 Li\n0.500000 0.994775 0.500002 Li\n0.000002 0.494762 0.500000 Li\n0.999997 0.003412 0.000004 Co\n0.000002 0.663237 0.000001 Co\n0.500005 0.503512 0.000000 Co\n0.500000 0.163145 0.000004 Co\n0.784987 0.833323 0.224352 O\n0.284867 0.333324 0.224450 O\n0.215003 0.833329 0.775652 O\n0.715130 0.333327 0.775549 O\n0.750258 0.151496 0.221518 O\n0.250180 0.651509 0.221493 O\n0.250159 0.015148 0.221504 O\n0.750245 0.515164 0.221522 O\n0.249741 0.151494 0.778479 O\n0.749829 0.651510 0.778497 O\n0.749837 0.015148 0.778499 O\n0.249759 0.515161 0.778478 O\n",
"nsites": 24,
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"elements": [
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"density": 4.031101127815674,
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"volume": 199.06755579191753,
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"formula_full": "Li8 Co4 O12",
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"energy": -145.82977358,
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"updated_at": "2021-11-28T01:35:40.634000Z",
"spacegroup": 12
},
{
"id": "mp-768967",
"created_at": "2022-09-04T14:43:51.970629Z",
"structure_string": "Li40 B8 O32\n1.0\n8.504129 0.000000 0.000000\n0.000000 8.789478 0.000000\n0.000000 0.000000 8.877838\nLi B O\n40 8 32\ndirect\n0.850279 0.383312 0.103997 Li\n0.350279 0.116688 0.103997 Li\n0.159943 0.891882 0.111666 Li\n0.659943 0.608118 0.111666 Li\n0.638699 0.153501 0.121127 Li\n0.138699 0.346499 0.121127 Li\n0.914319 0.119261 0.142499 Li\n0.414319 0.380739 0.142499 Li\n0.598584 0.879197 0.159748 Li\n0.098584 0.620803 0.159748 Li\n0.098584 0.120803 0.340252 Li\n0.598584 0.379197 0.340252 Li\n0.414319 0.880739 0.357501 Li\n0.914319 0.619261 0.357501 Li\n0.138699 0.846499 0.378873 Li\n0.638699 0.653501 0.378873 Li\n0.159943 0.391882 0.388334 Li\n0.659943 0.108118 0.388334 Li\n0.850279 0.883312 0.396003 Li\n0.350279 0.616688 0.396003 Li\n0.649721 0.383312 0.603997 Li\n0.149721 0.116688 0.603997 Li\n0.340057 0.891882 0.611666 Li\n0.840057 0.608118 0.611666 Li\n0.361301 0.346499 0.621127 Li\n0.861301 0.153501 0.621127 Li\n0.085681 0.380739 0.642499 Li\n0.585681 0.119261 0.642499 Li\n0.901416 0.879197 0.659748 Li\n0.401416 0.620803 0.659748 Li\n0.901416 0.379197 0.840252 Li\n0.401416 0.120803 0.840252 Li\n0.585681 0.619261 0.857501 Li\n0.085681 0.880739 0.857501 Li\n0.361301 0.846499 0.878873 Li\n0.861301 0.653501 0.878873 Li\n0.340057 0.391882 0.888334 Li\n0.840057 0.108118 0.888334 Li\n0.649721 0.883312 0.896003 Li\n0.149721 0.616688 0.896003 Li\n0.882736 0.856887 0.133428 B\n0.382736 0.643113 0.133428 B\n0.882736 0.356887 0.366572 B\n0.382736 0.143113 0.366572 B\n0.617264 0.856887 0.633428 B\n0.117264 0.643113 0.633428 B\n0.617264 0.356887 0.866572 B\n0.117264 0.143113 0.866572 B\n0.483347 0.732820 0.025779 O\n0.983347 0.767180 0.025779 O\n0.775160 0.970668 0.051444 O\n0.275160 0.529332 0.051444 O\n0.991346 0.947687 0.241194 O\n0.491346 0.552313 0.241194 O\n0.781660 0.756316 0.231422 O\n0.281660 0.743684 0.231422 O\n0.781660 0.256316 0.268578 O\n0.281660 0.243684 0.268578 O\n0.991346 0.447687 0.258806 O\n0.491346 0.052313 0.258806 O\n0.775160 0.470668 0.448556 O\n0.275160 0.029332 0.448556 O\n0.483347 0.232820 0.474221 O\n0.983347 0.267180 0.474221 O\n0.016653 0.732820 0.525779 O\n0.516653 0.767180 0.525779 O\n0.724840 0.970668 0.551444 O\n0.224840 0.529332 0.551444 O\n0.508654 0.947687 0.741194 O\n0.008654 0.552313 0.741194 O\n0.718340 0.756316 0.731422 O\n0.218340 0.743684 0.731422 O\n0.718340 0.256316 0.768578 O\n0.218340 0.243684 0.768578 O\n0.508654 0.447687 0.758806 O\n0.008654 0.052313 0.758806 O\n0.224840 0.029332 0.948556 O\n0.724840 0.470668 0.948556 O\n0.016653 0.232820 0.974221 O\n0.516653 0.267180 0.974221 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "B-Li-O",
"density": 2.192335424024288,
"density_atomic": 0.12055628270069717,
"volume": 663.5904675214191,
"volume_molar": 4.995294003010243,
"formula_full": "Li40 B8 O32",
"formula_reduced": "Li5BO4",
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{
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{
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]
}