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{
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{
"id": "mp-1216166",
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"structure_string": "Y10 Si3 Ge3\n1.0\n4.246393 -7.354968 0.000000\n4.246393 7.354968 0.000000\n0.000000 0.000000 6.395457\nY Si Ge\n10 3 3\ndirect\n0.333333 0.666667 0.252503 Y\n0.666667 0.333333 0.252503 Y\n0.666667 0.333333 0.747497 Y\n0.333333 0.666667 0.747497 Y\n0.000000 0.754612 0.000000 Y\n0.245388 0.245388 0.000000 Y\n0.754612 0.000000 0.000000 Y\n0.000000 0.245142 0.500000 Y\n0.754858 0.754858 0.500000 Y\n0.245142 0.000000 0.500000 Y\n0.000000 0.608320 0.500000 Si\n0.391680 0.391680 0.500000 Si\n0.608320 0.000000 0.500000 Si\n0.000000 0.391640 0.000000 Ge\n0.608360 0.608360 0.000000 Ge\n0.391640 0.000000 0.000000 Ge\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:12.410525Z",
"structure_string": "Li1 V4 O10\n1.0\n6.651411 0.107875 -0.008648\n1.335732 6.387163 0.365997\n-0.778535 -0.309281 5.704375\nLi V O\n1 4 10\ndirect\n0.500000 0.500000 0.000000 Li\n0.202156 0.709364 0.562120 V\n0.797844 0.290636 0.437880 V\n0.656713 0.809949 0.406201 V\n0.343287 0.190051 0.593799 V\n0.942861 0.801654 0.435174 O\n0.057139 0.198346 0.564826 O\n0.381193 0.884508 0.521101 O\n0.618807 0.115492 0.478899 O\n0.217179 0.676520 0.845665 O\n0.782821 0.323480 0.154335 O\n0.591571 0.768471 0.128766 O\n0.408429 0.231529 0.871234 O\n0.293852 0.456962 0.448588 O\n0.706148 0.543038 0.551412 O\n",
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{
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"created_at": "2022-09-04T14:48:12.369810Z",
"structure_string": "Ba8 In6 O17\n1.0\n6.199724 0.000000 0.000000\n-0.004538 6.237472 0.000000\n-0.006531 -3.110385 14.828707\nBa In O\n8 6 17\ndirect\n0.757758 0.191463 0.863558 Ba\n0.733318 0.035762 0.589506 Ba\n0.266682 0.964238 0.410494 Ba\n0.242242 0.808537 0.136442 Ba\n0.731841 0.446561 0.411084 Ba\n0.757190 0.328068 0.137151 Ba\n0.242810 0.671932 0.862849 Ba\n0.268159 0.553439 0.588916 Ba\n0.775218 0.869159 0.281378 In\n0.734033 0.765258 0.999911 In\n0.265967 0.234742 0.000089 In\n0.224782 0.130841 0.718622 In\n0.777685 0.586312 0.718679 In\n0.222315 0.413688 0.281321 In\n0.500000 0.500000 0.000000 O\n0.697096 0.027222 0.415488 O\n0.504669 0.354323 0.721502 O\n0.806871 0.751923 0.135995 O\n0.193129 0.248077 0.864005 O\n0.002738 0.341015 0.679869 O\n0.302904 0.972778 0.584512 O\n0.805094 0.617814 0.863336 O\n0.495331 0.645677 0.278498 O\n0.500000 0.000000 0.000000 O\n0.695986 0.612077 0.585109 O\n0.001521 0.867280 0.734768 O\n0.000000 0.000000 0.000000 O\n0.997262 0.658985 0.320131 O\n0.304014 0.387923 0.414891 O\n0.194906 0.382186 0.136664 O\n0.998479 0.132720 0.265232 O\n",
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{
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{
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"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n5.557385 0.000000 0.000000\n-2.777807 4.843774 0.000000\n-0.069573 -3.085289 22.839976\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.763951 0.213856 0.845916 Sr\n0.246396 0.393163 0.954516 La\n0.749973 0.796636 0.651438 La\n0.292318 0.031247 0.743993 La\n0.749631 0.394822 0.448430 La\n0.248783 0.602819 0.553047 La\n0.747458 0.993655 0.249202 La\n0.248421 0.202219 0.352565 La\n0.735922 0.587391 0.051024 La\n0.247850 0.801399 0.152174 La\n0.469927 0.583599 0.797175 Mg\n0.029482 0.811537 0.905147 Ga\n0.000679 0.398967 0.701420 Ga\n0.999953 0.999867 0.500478 Ga\n0.501614 0.202381 0.598146 Ga\n0.999363 0.598958 0.300313 Ga\n0.498635 0.798784 0.400623 Ga\n0.998909 0.198730 0.100914 Ga\n0.497904 0.398441 0.200840 Ga\n0.504631 0.005297 0.999016 Ga\n0.731019 0.384675 0.933783 O\n0.697927 0.830801 0.953754 O\n0.756968 0.972101 0.737137 O\n0.728980 0.452559 0.758262 O\n0.189090 0.815919 0.965969 O\n0.780199 0.362933 0.644391 O\n0.262522 0.765654 0.840930 O\n0.754428 0.566723 0.532657 O\n0.238215 0.226284 0.868910 O\n0.708096 0.029056 0.558769 O\n0.228645 0.423670 0.750245 O\n0.797722 0.974764 0.440529 O\n0.293980 0.371039 0.637826 O\n0.750717 0.167081 0.333065 O\n0.258192 0.837025 0.663587 O\n0.704475 0.627915 0.358472 O\n0.204118 0.022304 0.558279 O\n0.797981 0.574103 0.240201 O\n0.297247 0.975838 0.439968 O\n0.747446 0.766502 0.133878 O\n0.252104 0.434995 0.466530 O\n0.703555 0.229079 0.157735 O\n0.204646 0.626247 0.358866 O\n0.797792 0.168192 0.039752 O\n0.296873 0.574780 0.240642 O\n0.251718 0.033451 0.266373 O\n0.202536 0.225012 0.159812 O\n0.295089 0.169874 0.043034 O\n0.259321 0.631498 0.066790 O\n",
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{
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"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
"volume_molar": 5.640650917043575,
"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
"energy_per_atom": -9.8744184514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1419.33276771,
"band_gap": 2.3766,
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"total_magnetization": 140.0003333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"id": "mp-1022081",
"created_at": "2022-09-04T14:48:12.420248Z",
"structure_string": "Mg6 Co1 C1\n1.0\n4.070075 -4.527124 0.000000\n4.070075 4.527124 0.000000\n0.000000 0.000000 3.835783\nMg Co C\n6 1 1\ndirect\n0.395237 0.109158 0.500000 Mg\n0.890842 0.604763 0.500000 Mg\n0.203788 0.435002 0.000000 Mg\n0.564998 0.796212 0.000000 Mg\n0.713128 0.286872 0.000000 Mg\n0.090989 0.909011 0.000000 Mg\n0.896832 0.103168 0.500000 Co\n0.244190 0.755810 0.500000 C\n",
"nsites": 8,
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"elements": [
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"Co",
"C"
],
"chemical_system": "C-Co-Mg",
"density": 2.546520933070243,
"density_atomic": 0.05659540328888833,
"volume": 141.3542361234606,
"volume_molar": 10.640688836971956,
"formula_full": "Mg6 Co1 C1",
"formula_reduced": "Mg6CoC",
"formula_anonymous": "ABC6",
"energy": -22.81974421,
"energy_per_atom": -2.85246802625,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:38:34.027000Z",
"spacegroup": 38
},
{
"id": "mp-1236143",
"created_at": "2022-09-04T14:48:12.496030Z",
"structure_string": "Li1 Nb2 P2 O10\n1.0\n4.147202 -0.056400 -0.056400\n-0.086920 6.647371 0.107463\n-0.086920 0.107463 6.647371\nLi Nb P O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.242607 0.737656 0.737656 Nb\n0.757393 0.262344 0.262344 Nb\n0.500000 0.753144 0.246856 P\n0.500000 0.246856 0.753144 P\n0.704574 0.563548 0.248624 O\n0.718261 0.945176 0.241727 O\n0.193974 0.246857 0.246857 O\n0.806026 0.753143 0.753143 O\n0.718261 0.241727 0.945176 O\n0.704574 0.248624 0.563548 O\n0.295426 0.751376 0.436452 O\n0.281739 0.054824 0.758273 O\n0.295426 0.436452 0.751376 O\n0.281739 0.758273 0.054824 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.760007502735877,
"density_atomic": 0.08190337093858743,
"volume": 183.14264514518285,
"volume_molar": 7.352738588153478,
"formula_full": "Li1 Nb2 P2 O10",
"formula_reduced": "LiNb2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -124.23377293,
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"updated_at": "2021-11-28T01:38:31.665000Z",
"spacegroup": 12
}
]
}