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{
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{
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"structure_string": "Sr1 Mg6 Co1 O8\n1.0\n8.673820 0.000000 0.000000\n0.000000 4.500254 0.000000\n0.000000 0.000000 4.500254\nSr Mg Co O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237972 0.000000 0.500000 Mg\n0.762028 0.000000 0.500000 Mg\n0.237972 0.500000 0.000000 Mg\n0.762028 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.227305 0.000000 0.000000 O\n0.772695 0.000000 0.000000 O\n0.248700 0.500000 0.500000 O\n0.751300 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Mg6 Co1 O8",
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},
{
"id": "mp-1097676",
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"structure_string": "Li2 In1 Ga1\n1.0\n-5.632012 5.699566 7.937797\n5.632012 -5.699566 7.937797\n5.632012 5.699566 -7.937797\nLi In Ga\n2 1 1\ndirect\n0.243624 0.000000 0.243624 Li\n0.756376 0.000000 0.756376 Li\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
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{
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"created_at": "2022-09-04T14:47:55.882733Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.390673 0.000000 0.000000\n0.000000 9.448495 0.000000\n0.000000 4.365222 8.827152\nLi Co P C O\n12 4 4 4 28\ndirect\n0.250922 0.098255 0.318627 Li\n0.249078 0.098255 0.818627 Li\n0.012988 0.279226 0.491564 Li\n0.487012 0.279226 0.991564 Li\n0.753133 0.346524 0.686840 Li\n0.746867 0.346524 0.186840 Li\n0.246867 0.653476 0.313160 Li\n0.253133 0.653476 0.813160 Li\n0.987012 0.720774 0.508436 Li\n0.512988 0.720774 0.008436 Li\n0.749078 0.901745 0.681373 Li\n0.750922 0.901745 0.181373 Li\n0.493778 0.275766 0.488562 Co\n0.006222 0.275766 0.988562 Co\n0.506222 0.724234 0.511438 Co\n0.993778 0.724234 0.011438 Co\n0.247576 0.408679 0.685717 P\n0.252424 0.408679 0.185717 P\n0.752424 0.591321 0.314283 P\n0.747576 0.591321 0.814283 P\n0.741429 0.038346 0.378361 C\n0.758571 0.038346 0.878361 C\n0.258571 0.961654 0.621639 C\n0.241429 0.961654 0.121639 C\n0.747579 0.068939 0.739232 O\n0.752421 0.068939 0.239232 O\n0.262584 0.110718 0.515055 O\n0.738479 0.148510 0.422985 O\n0.237416 0.110718 0.015055 O\n0.761521 0.148510 0.922985 O\n0.056653 0.314133 0.678362 O\n0.440959 0.309931 0.679271 O\n0.059041 0.309931 0.179271 O\n0.443347 0.314133 0.178362 O\n0.744665 0.420624 0.445635 O\n0.252082 0.420947 0.338934 O\n0.755335 0.420624 0.945635 O\n0.247918 0.420947 0.838934 O\n0.747918 0.579053 0.661066 O\n0.255335 0.579376 0.554365 O\n0.752082 0.579053 0.161066 O\n0.244665 0.579376 0.054365 O\n0.943347 0.685867 0.321638 O\n0.559041 0.690069 0.320729 O\n0.940959 0.690069 0.820729 O\n0.556653 0.685867 0.821638 O\n0.261521 0.851490 0.577015 O\n0.737416 0.889282 0.484945 O\n0.238479 0.851490 0.077015 O\n0.762584 0.889282 0.984945 O\n0.252421 0.931061 0.260768 O\n0.247579 0.931061 0.760768 O\n",
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"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
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{
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"created_at": "2022-09-04T14:47:56.234759Z",
"structure_string": "Y2 Re2 Si2 C1\n1.0\n2.003903 5.474641 0.000000\n-2.003903 5.474641 0.000000\n0.000000 4.232525 5.511956\nY Re Si C\n2 2 2 1\ndirect\n0.427406 0.427406 0.300397 Y\n0.572594 0.572594 0.699603 Y\n0.792653 0.792653 0.092461 Re\n0.207347 0.207347 0.907539 Re\n0.857627 0.857627 0.682592 Si\n0.142373 0.142373 0.317408 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Li1 Ho2 Os1\n1.0\n0.000000 3.447169 3.447169\n3.447169 0.000000 3.447169\n3.447169 3.447169 0.000000\nLi Ho Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Os\n",
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{
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"structure_string": "Sr1 La1 Fe1 O4\n1.0\n-1.968579 1.968579 6.302072\n1.968579 -1.968579 6.302072\n1.968579 1.968579 -6.302072\nSr La Fe O\n1 1 1 4\ndirect\n0.642009 0.642009 0.000000 Sr\n0.358317 0.358317 0.000000 La\n0.004177 0.004177 0.000000 Fe\n0.833462 0.833462 0.000000 O\n0.172627 0.172627 0.000000 O\n0.994704 0.494704 0.500000 O\n0.494704 0.994704 0.500000 O\n",
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{
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"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.131893 4.131647 3.038467\n-0.092453 4.888095 -4.195025\n-4.887471 0.092951 -4.194964\nCa Mn O F\n1 6 5 7\ndirect\n0.833234 0.407564 0.925771 Ca\n0.833335 0.894465 0.438878 Mn\n0.715826 0.407678 0.447301 Mn\n0.333345 0.690733 0.642476 Mn\n0.191589 0.280424 0.353019 Mn\n0.475149 0.980236 0.052859 Mn\n0.950903 0.885994 0.925754 Mn\n0.645388 0.641056 0.599625 O\n0.928317 0.201683 0.310456 O\n0.738274 0.022906 0.131664 O\n0.021281 0.733652 0.692344 O\n0.333235 0.974595 0.358564 O\n0.653337 0.064800 0.720149 F\n0.333425 0.388233 0.945159 F\n0.281848 0.878868 0.908626 F\n0.384773 0.424910 0.454225 F\n0.662666 0.640422 0.089677 F\n0.004171 0.243615 0.693082 F\n0.013237 0.613168 0.268702 F\n",
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{
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"created_at": "2022-09-04T14:47:55.908061Z",
"structure_string": "La1 Mg14 Ga1\n1.0\n6.541819 0.000000 0.000000\n-3.270910 5.665381 0.000000\n-0.000000 0.000000 10.375262\nLa Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.181246 0.840622 0.125000 Mg\n0.161015 0.830507 0.625000 Mg\n0.659378 0.318754 0.125000 Mg\n0.669493 0.338985 0.625000 Mg\n0.659378 0.840622 0.125000 Mg\n0.669493 0.830507 0.625000 Mg\n0.333946 0.166054 0.386081 Mg\n0.333946 0.166054 0.863919 Mg\n0.333946 0.667893 0.386081 Mg\n0.333946 0.667893 0.863919 Mg\n0.832107 0.166054 0.386081 Mg\n0.832107 0.166054 0.863919 Mg\n0.833333 0.666667 0.364617 Mg\n0.833333 0.666667 0.885383 Mg\n0.166667 0.333333 0.625000 Ga\n",
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"formula_full": "La1 Mg14 Ga1",
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{
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"structure_string": "Ca4 Ti3 Si4 Sn1 O20\n1.0\n5.537673 0.000000 0.000000\n-1.499443 5.335912 0.000000\n-0.509757 -0.710117 13.108657\nCa Ti Si Sn O\n4 3 4 1 20\ndirect\n0.953790 0.289350 0.129115 Ca\n0.454420 0.795969 0.624278 Ca\n0.545580 0.204031 0.375722 Ca\n0.046210 0.710650 0.870885 Ca\n0.000000 0.000000 0.500000 Ti\n0.751878 0.748632 0.252305 Ti\n0.248122 0.251368 0.747695 Ti\n0.194434 0.556601 0.375939 Si\n0.697602 0.059042 0.872383 Si\n0.302398 0.940958 0.127617 Si\n0.805566 0.443399 0.624061 Si\n0.500000 0.500000 0.000000 Sn\n0.417840 0.548107 0.297252 O\n0.914955 0.043495 0.791492 O\n0.283022 0.155955 0.046729 O\n0.796904 0.667903 0.546121 O\n0.085045 0.956505 0.208508 O\n0.582160 0.451893 0.702748 O\n0.203096 0.332097 0.453879 O\n0.716978 0.844045 0.953271 O\n0.804356 0.945701 0.376099 O\n0.294375 0.447587 0.869387 O\n0.705625 0.552413 0.130613 O\n0.195644 0.054299 0.623901 O\n0.232890 0.668150 0.061752 O\n0.746060 0.170569 0.558303 O\n0.921037 0.495889 0.310436 O\n0.421933 0.999612 0.808975 O\n0.253940 0.829431 0.441697 O\n0.767110 0.331850 0.938248 O\n0.578067 0.000388 0.191025 O\n0.078963 0.504111 0.689564 O\n",
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"formula_full": "Ca4 Ti3 Si4 Sn1 O20",
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"energy_uncorrected": -249.49752043,
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"updated_at": "2021-11-28T01:38:22.129000Z",
"spacegroup": 2
},
{
"id": "mp-758348",
"created_at": "2022-09-04T14:47:55.425482Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n1.456942 -4.203617 9.547819\n5.839903 -5.066501 -0.012340\n2.922998 5.070138 0.010423\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.500513 0.011390 0.259078 Li\n0.499445 0.322020 0.574251 Li\n0.002382 0.999250 0.000172 Mn\n0.001184 0.999301 0.499840 Mn\n0.998958 0.334015 0.333383 Mn\n0.999246 0.667269 0.166660 Mn\n0.997448 0.334013 0.833458 Mn\n0.000810 0.666112 0.666334 Mn\n0.501904 0.006159 0.748157 Al\n0.498066 0.327269 0.085219 Al\n0.500002 0.666682 0.416694 Al\n0.499930 0.666703 0.916665 Al\n0.709847 0.025357 0.097260 H\n0.289456 0.324133 0.202999 H\n0.710558 0.009133 0.630241 H\n0.287185 0.651898 0.057081 H\n0.290033 0.308134 0.735982 H\n0.704914 0.362141 0.426945 H\n0.295695 0.658062 0.558751 H\n0.704261 0.675278 0.274160 H\n0.699977 0.358966 0.955407 H\n0.295050 0.971260 0.406424 H\n0.712710 0.681528 0.776825 H\n0.299953 0.974262 0.877996 H\n0.103236 0.066319 0.318094 O\n0.606501 0.072731 0.054561 O\n0.392061 0.284893 0.249984 O\n0.098008 0.400189 0.148799 O\n0.103443 0.066986 0.817039 O\n0.607912 0.048573 0.583409 O\n0.896499 0.266116 0.016251 O\n0.391592 0.609293 0.095898 O\n0.100383 0.398338 0.651352 O\n0.393477 0.260661 0.778778 O\n0.896830 0.267265 0.515298 O\n0.601923 0.408430 0.386177 O\n0.398872 0.615628 0.603371 O\n0.103742 0.731378 0.483288 O\n0.896325 0.602148 0.350162 O\n0.596963 0.409082 0.917132 O\n0.601056 0.717763 0.229899 O\n0.398034 0.924988 0.447211 O\n0.105030 0.729787 0.984993 O\n0.899506 0.934877 0.181915 O\n0.894954 0.603104 0.847659 O\n0.608395 0.724182 0.737672 O\n0.402947 0.924361 0.916258 O\n0.902186 0.932772 0.684419 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.3151112344100198,
"density_atomic": 0.11306851043778349,
"volume": 424.5213792430054,
"volume_molar": 5.326098961314002,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -329.74033842,
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"energy_uncorrected": -303.24433842,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0002255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.968000Z",
"spacegroup": 2
},
{
"id": "mp-1221673",
"created_at": "2022-09-04T14:47:56.776491Z",
"structure_string": "Mn2 Cr2 P4\n1.0\n3.010541 0.000000 0.000000\n0.000000 5.310385 0.000000\n0.000000 0.000000 5.952994\nMn Cr P\n2 2 4\ndirect\n0.000000 0.506524 0.441724 Mn\n0.000000 0.006524 0.558276 Mn\n0.500000 0.495719 0.050852 Cr\n0.500000 0.995719 0.949148 Cr\n0.500000 0.312882 0.681983 P\n0.500000 0.812882 0.318017 P\n0.000000 0.684875 0.806831 P\n0.000000 0.184875 0.193169 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"P"
],
"chemical_system": "Cr-Mn-P",
"density": 5.8932600584139285,
"density_atomic": 0.08405895519499894,
"volume": 95.17129949381,
"volume_molar": 7.164187023298007,
"formula_full": "Mn2 Cr2 P4",
"formula_reduced": "MnCrP2",
"formula_anonymous": "ABC2",
"energy": -63.74247374,
"energy_per_atom": -7.9678092175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.74247374,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.411721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.090000Z",
"spacegroup": 26
}
]
}