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{
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{
"id": "mp-1222306",
"created_at": "2022-09-04T14:39:38.744800Z",
"structure_string": "Li1 Ga1 O2\n1.0\n3.002469 0.000000 0.000000\n0.000000 3.002469 0.000000\n0.000000 0.000000 3.861162\nLi Ga O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Li1 Ga1 O2",
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{
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"structure_string": "Co4 B2\n1.0\n-2.473460 2.473460 2.133577\n2.473460 -2.473460 2.133577\n2.473460 2.473460 -2.133577\nCo B\n4 2\ndirect\n0.667968 0.167968 0.835935 Co\n0.332032 0.832032 0.164065 Co\n0.832032 0.667968 0.500000 Co\n0.167968 0.332032 0.500000 Co\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
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"Co",
"B"
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"spacegroup": 140
},
{
"id": "mp-1195478",
"created_at": "2022-09-04T14:46:23.346447Z",
"structure_string": "Ni6 H36 C12 O36\n1.0\n0.000000 -5.451669 0.000000\n-9.491622 0.000000 2.750765\n0.026165 0.000000 -15.144149\nNi H C O\n6 36 12 36\ndirect\n0.626206 0.955928 0.822160 Ni\n0.126206 0.044072 0.677840 Ni\n0.373794 0.044072 0.177840 Ni\n0.873794 0.955928 0.322160 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.747788 0.823061 0.943995 H\n0.247788 0.176939 0.556005 H\n0.252212 0.176939 0.056005 H\n0.752212 0.823061 0.443995 H\n0.735629 0.984498 0.003951 H\n0.235629 0.015502 0.496049 H\n0.264371 0.015502 0.996049 H\n0.764371 0.984498 0.503951 H\n0.153072 0.950131 0.839565 H\n0.653072 0.049869 0.660435 H\n0.846928 0.049869 0.160435 H\n0.346928 0.950131 0.339565 H\n0.254190 0.795540 0.836399 H\n0.754190 0.204460 0.663601 H\n0.745810 0.204460 0.163601 H\n0.245810 0.795540 0.336399 H\n0.607413 0.816620 0.574823 H\n0.107413 0.183380 0.925177 H\n0.392587 0.183380 0.425177 H\n0.892587 0.816620 0.074823 H\n0.929384 0.621205 0.469982 H\n0.429384 0.378795 0.030018 H\n0.070616 0.378795 0.530018 H\n0.570616 0.621205 0.969982 H\n0.791419 0.553384 0.376484 H\n0.291419 0.446616 0.123516 H\n0.208582 0.446616 0.623516 H\n0.708581 0.553384 0.876484 H\n0.652734 0.455957 0.702316 H\n0.152734 0.544043 0.797684 H\n0.347266 0.544043 0.297684 H\n0.847266 0.455957 0.202316 H\n0.491797 0.357464 0.744821 H\n0.991797 0.642536 0.755179 H\n0.508203 0.642536 0.255179 H\n0.008203 0.357464 0.244821 H\n0.485448 0.815849 0.633184 C\n0.985448 0.184151 0.866816 C\n0.514552 0.184151 0.366816 C\n0.014552 0.815849 0.133184 C\n0.614329 0.708406 0.674460 C\n0.114329 0.291594 0.825540 C\n0.385671 0.291594 0.325540 C\n0.885671 0.708406 0.174460 C\n0.238309 0.763600 0.586423 C\n0.738309 0.236400 0.913577 C\n0.761691 0.236400 0.413577 C\n0.261691 0.763600 0.086423 C\n0.774569 0.920806 0.942854 O\n0.274569 0.079194 0.557146 O\n0.225431 0.079194 0.057146 O\n0.725431 0.920806 0.442854 O\n0.285956 0.896941 0.864277 O\n0.785956 0.103059 0.635723 O\n0.714044 0.103059 0.135723 O\n0.214044 0.896941 0.364277 O\n0.468182 0.950802 0.695593 O\n0.968182 0.049198 0.804407 O\n0.531818 0.049198 0.304407 O\n0.031818 0.950802 0.195593 O\n0.710747 0.753844 0.753452 O\n0.210747 0.246156 0.746548 O\n0.289253 0.246156 0.246548 O\n0.789253 0.753844 0.253452 O\n0.635524 0.580077 0.627805 O\n0.135524 0.419923 0.872195 O\n0.364476 0.419923 0.372195 O\n0.864476 0.580077 0.127805 O\n0.052675 0.842367 0.609056 O\n0.552675 0.157633 0.890944 O\n0.947325 0.157633 0.390944 O\n0.447325 0.842367 0.109056 O\n0.228425 0.647610 0.522628 O\n0.728425 0.352390 0.977372 O\n0.771575 0.352390 0.477372 O\n0.271575 0.647610 0.022628 O\n0.767495 0.617924 0.438549 O\n0.267495 0.382076 0.061451 O\n0.232505 0.382076 0.561451 O\n0.732505 0.617924 0.938549 O\n0.660247 0.392604 0.742309 O\n0.160247 0.607396 0.757691 O\n0.339753 0.607396 0.257691 O\n0.839753 0.392604 0.242309 O\n",
"nsites": 90,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-Ni-O",
"density": 2.350218812556446,
"density_atomic": 0.11490666842441259,
"volume": 783.2443602627241,
"volume_molar": 5.240897541086972,
"formula_full": "Ni6 H36 C12 O36",
"formula_reduced": "NiH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -558.40572215,
"energy_per_atom": -6.204508023888889,
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"updated_at": "2021-11-28T01:37:35.601000Z",
"spacegroup": 14
},
{
"id": "mp-777960",
"created_at": "2022-09-04T14:40:18.998156Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n5.002918 0.000000 0.000000\n-2.489587 4.349845 0.000000\n-0.656909 -1.252301 38.392478\nLi Mn Cr O\n32 11 5 48\ndirect\n0.906041 0.083357 0.249932 Li\n0.500759 0.000426 0.999968 Li\n0.563854 0.060772 0.187491 Li\n0.625599 0.124982 0.375030 Li\n0.691592 0.190085 0.562511 Li\n0.750386 0.252636 0.749953 Li\n0.812374 0.312538 0.937496 Li\n0.211736 0.036349 0.124791 Li\n0.875699 0.374918 0.124915 Li\n0.339300 0.166488 0.500030 Li\n0.461979 0.287768 0.874975 Li\n0.936667 0.438278 0.312523 Li\n0.998778 0.497561 0.499922 Li\n0.593795 0.417699 0.250139 Li\n0.712661 0.536626 0.624943 Li\n0.037569 0.216050 0.625255 Li\n0.162405 0.339254 0.999886 Li\n0.836134 0.660638 0.000041 Li\n0.959657 0.783697 0.374916 Li\n0.289915 0.465914 0.375197 Li\n0.410751 0.587352 0.749867 Li\n0.062306 0.562459 0.687505 Li\n0.536869 0.714606 0.125011 Li\n0.661258 0.835501 0.499815 Li\n0.126589 0.627576 0.875086 Li\n0.786975 0.960240 0.875204 Li\n0.188869 0.685132 0.062472 Li\n0.250338 0.749268 0.250045 Li\n0.312351 0.812609 0.437483 Li\n0.374553 0.871766 0.625066 Li\n0.434280 0.934156 0.812500 Li\n0.089003 0.910787 0.749992 Li\n0.979565 0.145193 0.437495 Mn\n0.395549 0.229390 0.687486 Mn\n0.520153 0.354728 0.062480 Mn\n0.645547 0.479516 0.437490 Mn\n0.770641 0.604101 0.812502 Mn\n0.895446 0.729480 0.187514 Mn\n0.354155 0.521130 0.562498 Mn\n0.479499 0.645169 0.937503 Mn\n0.604438 0.770566 0.312500 Mn\n0.729541 0.895310 0.687497 Mn\n0.145533 0.979527 0.937499 Mn\n0.856986 0.017088 0.062512 Cr\n0.267690 0.107655 0.312480 Cr\n0.099840 0.265443 0.812458 Cr\n0.232076 0.391526 0.187529 Cr\n0.025386 0.859805 0.562552 Cr\n0.946728 0.086805 0.340517 O\n0.906460 0.047766 0.159175 O\n0.570481 0.069379 0.283991 O\n0.695256 0.194729 0.658918 O\n0.554997 0.056163 0.090960 O\n0.678570 0.178912 0.465991 O\n0.809639 0.307537 0.840919 O\n0.819518 0.320398 0.033949 O\n0.946080 0.445437 0.409052 O\n0.211704 0.072640 0.215504 O\n0.930678 0.431183 0.215999 O\n0.336720 0.195452 0.590470 O\n0.463518 0.320757 0.965446 O\n0.177100 0.038524 0.034504 O\n0.304280 0.161459 0.409499 O\n0.428391 0.289421 0.784505 O\n0.070612 0.212397 0.715489 O\n0.037303 0.184440 0.534270 O\n0.161123 0.303724 0.909525 O\n0.593328 0.451517 0.340775 O\n0.712698 0.570938 0.715367 O\n0.552642 0.413727 0.159557 O\n0.676637 0.535085 0.534391 O\n0.804331 0.660866 0.909605 O\n0.201943 0.344067 0.090838 O\n0.320806 0.464017 0.465468 O\n0.448846 0.590704 0.840638 O\n0.288515 0.427821 0.284559 O\n0.411864 0.553647 0.659511 O\n0.836867 0.697615 0.090370 O\n0.963945 0.821046 0.465512 O\n0.924311 0.782094 0.284315 O\n0.576717 0.718900 0.215792 O\n0.696015 0.835758 0.590492 O\n0.820804 0.963583 0.965558 O\n0.530843 0.673005 0.034202 O\n0.661516 0.803935 0.409586 O\n0.069859 0.575361 0.783580 O\n0.787443 0.929270 0.784548 O\n0.054775 0.549354 0.591413 O\n0.178951 0.679397 0.966008 O\n0.194464 0.695333 0.158948 O\n0.315706 0.818171 0.534103 O\n0.446464 0.945887 0.909063 O\n0.305278 0.804867 0.341061 O\n0.430008 0.930293 0.715975 O\n0.087745 0.941432 0.840722 O\n0.054431 0.912072 0.659416 O\n",
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],
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"density_atomic": 0.11490208845500849,
"volume": 835.4939522060135,
"volume_molar": 5.241106441993049,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
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"updated_at": "2021-11-28T01:34:54.416000Z",
"spacegroup": 1
},
{
"id": "mp-1176295",
"created_at": "2022-09-04T14:42:21.559942Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.017579 -0.243429 0.000000\n-1.084380 9.641521 0.000000\n0.000000 0.000000 5.788663\nLi Mn Co O\n9 2 5 16\ndirect\n0.253397 0.259659 0.252879 Li\n0.746603 0.740341 0.252879 Li\n0.762624 0.264087 0.503992 Li\n0.237376 0.735913 0.503992 Li\n0.251963 0.263506 0.747001 Li\n0.748037 0.736494 0.747001 Li\n0.750868 0.264777 0.996183 Li\n0.249132 0.735223 0.996183 Li\n0.000000 0.500000 0.748194 Li\n0.000000 0.000000 0.995495 Mn\n0.500000 0.000000 0.252365 Mn\n0.500000 0.500000 0.987391 Co\n0.000000 0.500000 0.257020 Co\n0.000000 0.000000 0.497651 Co\n0.500000 0.500000 0.497068 Co\n0.500000 0.000000 0.751859 Co\n0.863360 0.107005 0.253493 O\n0.358271 0.610379 0.258109 O\n0.361183 0.110516 0.490697 O\n0.863476 0.609332 0.481648 O\n0.872199 0.108797 0.745082 O\n0.393671 0.616290 0.738620 O\n0.396519 0.119653 0.017251 O\n0.863091 0.609910 0.021523 O\n0.641729 0.389621 0.258109 O\n0.136640 0.892995 0.253493 O\n0.136524 0.390668 0.481648 O\n0.638817 0.889484 0.490697 O\n0.606329 0.383710 0.738620 O\n0.127801 0.891203 0.745082 O\n0.136909 0.390090 0.021523 O\n0.603481 0.880347 0.017251 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.1148968591671974,
"volume": 278.51065931605444,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.93058179,
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"spacegroup": 3
},
{
"id": "mp-24303",
"created_at": "2022-09-04T14:44:30.347647Z",
"structure_string": "Mg3 P4 H48 N2 O30\n1.0\n3.525624 17.353758 0.000000\n-3.525624 17.353758 0.000000\n0.000000 0.130399 6.188258\nMg P H N O\n3 4 48 2 30\ndirect\n0.500000 0.500000 0.000000 Mg\n0.166851 0.166851 0.247594 Mg\n0.833149 0.833149 0.752406 Mg\n0.704490 0.704490 0.625008 P\n0.295510 0.295510 0.374992 P\n0.048279 0.048279 0.651265 P\n0.951721 0.951721 0.348735 P\n0.587768 0.587768 0.946707 H\n0.412232 0.412232 0.053293 H\n0.496460 0.259711 0.917307 H\n0.740289 0.503540 0.082693 H\n0.503540 0.740289 0.082693 H\n0.259711 0.496460 0.917307 H\n0.633907 0.633907 0.845537 H\n0.366093 0.366093 0.154463 H\n0.339312 0.570191 0.351057 H\n0.429809 0.660688 0.648943 H\n0.660688 0.429809 0.648943 H\n0.570191 0.339312 0.351057 H\n0.788889 0.293880 0.279475 H\n0.706120 0.211110 0.720525 H\n0.211110 0.706120 0.720525 H\n0.293880 0.788889 0.279475 H\n0.227314 0.863563 0.036705 H\n0.136437 0.772686 0.963295 H\n0.772686 0.136437 0.963295 H\n0.863563 0.227314 0.036705 H\n0.099535 0.693596 0.585747 H\n0.900465 0.306404 0.414253 H\n0.966386 0.567816 0.797589 H\n0.693596 0.099535 0.585747 H\n0.180214 0.535586 0.560361 H\n0.464414 0.819786 0.439639 H\n0.819786 0.464414 0.439639 H\n0.535586 0.180214 0.560361 H\n0.112828 0.112828 0.914466 H\n0.887172 0.887172 0.085534 H\n0.155249 0.155249 0.803476 H\n0.844751 0.844751 0.196524 H\n0.535450 0.048908 0.997861 H\n0.951092 0.464550 0.002139 H\n0.464550 0.951092 0.002139 H\n0.048908 0.535450 0.997861 H\n0.567816 0.966386 0.797589 H\n0.033614 0.432184 0.202411 H\n0.432184 0.033614 0.202411 H\n0.992044 0.992044 0.319298 H\n0.007956 0.007956 0.680702 H\n0.279073 0.279073 0.584586 H\n0.720927 0.720927 0.415414 H\n0.913042 0.681100 0.375114 H\n0.318900 0.086958 0.624886 H\n0.086958 0.318900 0.624886 H\n0.681100 0.913042 0.375114 H\n0.306404 0.900465 0.414253 H\n0.616531 0.616531 0.987635 N\n0.383469 0.383469 0.012365 N\n0.538444 0.538444 0.735735 O\n0.461556 0.461556 0.264265 O\n0.323654 0.747254 0.128354 O\n0.252746 0.676346 0.871646 O\n0.676346 0.252746 0.871646 O\n0.747254 0.323654 0.128354 O\n0.096427 0.644725 0.655148 O\n0.355275 0.903573 0.344852 O\n0.903573 0.355275 0.344852 O\n0.644725 0.096427 0.655148 O\n0.141088 0.141088 0.944025 O\n0.858912 0.858912 0.055975 O\n0.582830 0.005716 0.845341 O\n0.994284 0.417170 0.154659 O\n0.417170 0.994284 0.154659 O\n0.005716 0.582830 0.845341 O\n0.189266 0.189266 0.569790 O\n0.810734 0.810734 0.430210 O\n0.098989 0.464023 0.262484 O\n0.535977 0.901011 0.737516 O\n0.901011 0.535977 0.737516 O\n0.464023 0.098989 0.262484 O\n0.660115 0.660115 0.597849 O\n0.339885 0.339885 0.402151 O\n0.064691 0.064691 0.881429 O\n0.935309 0.935309 0.118571 O\n0.123127 0.758998 0.475451 O\n0.241002 0.876873 0.524549 O\n0.876873 0.241002 0.524549 O\n0.758998 0.123127 0.475451 O\n",
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"elements": [
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"P",
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"N",
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],
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"density": 1.6516716920260543,
"density_atomic": 0.11489240335535662,
"volume": 757.2302211392796,
"volume_molar": 5.241548252214563,
"formula_full": "Mg3 P4 H48 N2 O30",
"formula_reduced": "Mg3P4H48(NO15)2",
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"energy": -482.55164721,
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