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{
"id": "mp-803565",
"created_at": "2022-09-04T14:42:16.965340Z",
"structure_string": "Li6 Cr6 Ga2 O16\n1.0\n5.182338 0.000000 0.000000\n-1.745410 5.656330 0.000000\n-0.870792 -3.293607 10.072131\nLi Cr Ga O\n6 6 2 16\ndirect\n0.992966 0.485248 0.001237 Li\n0.509706 0.127960 0.746836 Li\n0.994081 0.245388 0.501816 Li\n0.504415 0.378912 0.249098 Li\n0.993617 0.007363 0.003196 Li\n0.995961 0.749552 0.501221 Li\n0.742046 0.809199 0.874380 Cr\n0.749019 0.316365 0.872773 Cr\n0.751651 0.563569 0.374320 Cr\n0.259690 0.690768 0.125466 Cr\n0.262092 0.441864 0.625856 Cr\n0.740110 0.060359 0.372718 Cr\n0.246725 0.935223 0.625750 Ga\n0.248892 0.177116 0.129058 Ga\n0.400055 0.905413 0.938137 O\n0.397699 0.412609 0.943027 O\n0.905929 0.042813 0.690353 O\n0.913152 0.782801 0.187292 O\n0.916725 0.537280 0.685407 O\n0.392901 0.158254 0.438611 O\n0.901924 0.286795 0.192535 O\n0.406682 0.665269 0.440984 O\n0.607599 0.338770 0.560859 O\n0.082794 0.721112 0.813528 O\n0.077230 0.190388 0.816152 O\n0.078891 0.440656 0.316149 O\n0.617603 0.862293 0.548585 O\n0.611113 0.595132 0.056913 O\n0.086445 0.970436 0.313475 O\n0.612498 0.101369 0.054150 O\n",
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"O"
],
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"volume": 295.2445160009877,
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"formula_full": "Li6 Cr6 Ga2 O16",
"formula_reduced": "Li3Cr3GaO8",
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"energy": -125.42525979,
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"updated_at": "2021-11-28T01:35:40.233000Z",
"spacegroup": 1
},
{
"id": "mp-768641",
"created_at": "2022-09-04T14:41:03.056440Z",
"structure_string": "Li6 Cr6 Ga2 O16\n1.0\n5.182324 0.010292 0.006007\n1.734157 5.659770 0.015326\n2.599870 2.344197 10.080685\nLi Cr Ga O\n6 6 2 16\ndirect\n0.995441 0.513515 0.998763 Li\n0.003379 0.125204 0.253164 Li\n0.997713 0.252796 0.498184 Li\n0.002611 0.371990 0.750902 Li\n0.000010 0.989441 0.996804 Li\n0.998402 0.749227 0.498779 Li\n0.490805 0.316421 0.125620 Cr\n0.494565 0.810862 0.127227 Cr\n0.500292 0.062111 0.625680 Cr\n0.510621 0.183766 0.874534 Cr\n0.513804 0.932280 0.374144 Cr\n0.485547 0.566923 0.627282 Cr\n0.498225 0.439027 0.374250 Ga\n0.507009 0.693826 0.870942 Ga\n0.276330 0.156450 0.061863 O\n0.283754 0.644364 0.056973 O\n0.286635 0.266834 0.309647 O\n0.287735 0.029908 0.812708 O\n0.287540 0.777313 0.314593 O\n0.270123 0.403135 0.561389 O\n0.286993 0.520671 0.807465 O\n0.288650 0.893747 0.559016 O\n0.729317 0.100371 0.439141 O\n0.709850 0.465360 0.186472 O\n0.709534 0.993461 0.183848 O\n0.711189 0.243195 0.683851 O\n0.714772 0.589122 0.451415 O\n0.724939 0.347955 0.943087 O\n0.713395 0.716088 0.686525 O\n0.720798 0.844481 0.945850 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.212920860692231,
"density_atomic": 0.10161069732529712,
"volume": 295.24450466034904,
"volume_molar": 5.92667988560366,
"formula_full": "Li6 Cr6 Ga2 O16",
"formula_reduced": "Li3Cr3GaO8",
"formula_anonymous": "AB3C3D8",
"energy": -222.99716317,
"energy_per_atom": -7.4332387723333335,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.735000Z",
"spacegroup": 1
},
{
"id": "mp-972320",
"created_at": "2022-09-04T14:42:06.790677Z",
"structure_string": "U4 Ni4 B16\n1.0\n-3.731106 3.731106 4.241439\n3.731106 -3.731106 4.241439\n3.731106 3.731106 -4.241439\nU Ni B\n4 4 16\ndirect\n0.195420 0.195420 0.000000 U\n0.804580 0.804580 0.000000 U\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.500000 0.272515 0.772515 Ni\n0.500000 0.727485 0.227485 Ni\n0.727485 0.500000 0.227485 Ni\n0.272515 0.500000 0.772515 Ni\n0.110607 0.275039 0.385646 B\n0.889393 0.724961 0.614354 B\n0.889393 0.275039 0.164432 B\n0.110607 0.724961 0.835568 B\n0.724961 0.889393 0.614354 B\n0.275039 0.110607 0.385646 B\n0.724961 0.110607 0.835568 B\n0.275039 0.889393 0.164432 B\n0.422524 0.422524 0.536039 B\n0.886485 0.886485 0.463961 B\n0.577476 0.113515 0.000000 B\n0.113515 0.577476 0.000000 B\n0.577476 0.577476 0.463961 B\n0.113515 0.113515 0.536039 B\n0.886485 0.422524 0.000000 B\n0.422524 0.886485 0.000000 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Ni",
"B"
],
"chemical_system": "B-Ni-U",
"density": 9.560851629478245,
"density_atomic": 0.10161617658777541,
"volume": 236.18286778649806,
"volume_molar": 5.926360312128171,
"formula_full": "U4 Ni4 B16",
"formula_reduced": "UNiB4",
"formula_anonymous": "ABC4",
"energy": -186.76054781,
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"updated_at": "2021-11-28T01:35:31.575000Z",
"spacegroup": 139
},
{
"id": "mp-1037136",
"created_at": "2022-09-04T14:45:39.338339Z",
"structure_string": "K1 Mg30 Co1 O32\n1.0\n8.572198 0.000000 0.000000\n0.000000 8.572198 0.000000\n0.000000 0.000000 8.570954\nK Mg Co O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249075 0.249075 0.000000 Mg\n0.750925 0.249075 0.000000 Mg\n0.249075 0.750925 0.000000 Mg\n0.750925 0.750925 0.000000 Mg\n0.250828 0.250828 0.500000 Mg\n0.749172 0.250828 0.500000 Mg\n0.250828 0.749172 0.500000 Mg\n0.749172 0.749172 0.500000 Mg\n0.250424 0.000000 0.249568 Mg\n0.749576 0.000000 0.249568 Mg\n0.249543 0.500000 0.251619 Mg\n0.750457 0.500000 0.251619 Mg\n0.250424 0.000000 0.750432 Mg\n0.749576 0.000000 0.750432 Mg\n0.249543 0.500000 0.748381 Mg\n0.750457 0.500000 0.748381 Mg\n0.000000 0.250424 0.249568 Mg\n0.500000 0.249543 0.251619 Mg\n0.000000 0.749576 0.249568 Mg\n0.500000 0.750457 0.251619 Mg\n0.000000 0.250424 0.750432 Mg\n0.500000 0.249543 0.748381 Mg\n0.000000 0.749576 0.750432 Mg\n0.500000 0.750457 0.748381 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.237110 O\n0.500000 0.000000 0.252311 O\n0.000000 0.500000 0.252311 O\n0.500000 0.500000 0.273686 O\n0.000000 0.000000 0.762890 O\n0.500000 0.000000 0.747689 O\n0.000000 0.500000 0.747689 O\n0.500000 0.500000 0.726314 O\n0.249331 0.249331 0.249303 O\n0.750669 0.249331 0.249303 O\n0.249331 0.750669 0.249303 O\n0.750669 0.750669 0.249303 O\n0.249331 0.249331 0.750697 O\n0.750669 0.249331 0.750697 O\n0.249331 0.750669 0.750697 O\n0.750669 0.750669 0.750697 O\n0.233276 0.000000 0.000000 O\n0.766724 0.000000 0.000000 O\n0.224525 0.500000 0.000000 O\n0.775475 0.500000 0.000000 O\n0.245303 0.000000 0.500000 O\n0.754697 0.000000 0.500000 O\n0.244377 0.500000 0.500000 O\n0.755623 0.500000 0.500000 O\n0.000000 0.233276 0.000000 O\n0.500000 0.224525 0.000000 O\n0.000000 0.766724 0.000000 O\n0.500000 0.775475 0.000000 O\n0.000000 0.245303 0.500000 O\n0.500000 0.244377 0.500000 O\n0.000000 0.754697 0.500000 O\n0.500000 0.755623 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Co",
"O"
],
"chemical_system": "Co-K-Mg-O",
"density": 3.5307645590579386,
"density_atomic": 0.10161701237522587,
"volume": 629.8158005637562,
"volume_molar": 5.92631156854223,
"formula_full": "K1 Mg30 Co1 O32",
"formula_reduced": "KMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -400.25060232,
"energy_per_atom": -6.25391566125,
"energy_above_hull": null,
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"energy_uncorrected": -376.62860232,
"band_gap": 2.3946,
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"updated_at": "2021-11-28T01:37:12.477000Z",
"spacegroup": 123
},
{
"id": "mp-530725",
"created_at": "2022-09-04T14:44:30.451246Z",
"structure_string": "Li9 Mn21 O40\n1.0\n-6.480652 6.480652 4.100384\n6.480652 -6.480652 4.100384\n6.480652 6.480652 -4.100384\nLi Mn O\n9 21 40\ndirect\n0.400054 0.199913 0.599967 Li\n0.800087 0.400054 0.200141 Li\n0.199913 0.599946 0.799859 Li\n0.451133 0.350696 0.301138 Li\n0.599946 0.800087 0.400033 Li\n0.850006 0.548867 0.899564 Li\n0.250000 0.750000 0.500000 Li\n0.649304 0.950442 0.100436 Li\n0.049558 0.149994 0.698862 Li\n0.925155 0.775108 0.449950 Mn\n0.722224 0.671918 0.150961 Mn\n0.428737 0.277776 0.949694 Mn\n0.327662 0.974419 0.051186 Mn\n0.125024 0.873032 0.747209 Mn\n0.723524 0.672338 0.646758 Mn\n0.824930 0.474617 0.549918 Mn\n0.724988 0.175070 0.649687 Mn\n0.525383 0.075301 0.350313 Mn\n0.126968 0.874177 0.251992 Mn\n0.224892 0.674842 0.150047 Mn\n0.125823 0.377815 0.252791 Mn\n0.923233 0.276476 0.948814 Mn\n0.000000 0.000000 0.000000 Mn\n0.524794 0.074845 0.849953 Mn\n0.622185 0.874976 0.748008 Mn\n0.520957 0.571263 0.849039 Mn\n0.325158 0.475206 0.550050 Mn\n0.924699 0.275012 0.450082 Mn\n0.025581 0.076767 0.353242 Mn\n0.328082 0.479043 0.050306 Mn\n0.151285 0.006476 0.434463 O\n0.972513 0.917289 0.165822 O\n0.883132 0.648756 0.255629 O\n0.657581 0.523479 0.955330 O\n0.551542 0.206460 0.034157 O\n0.372496 0.116868 0.765624 O\n0.193309 0.027487 0.944776 O\n0.283177 0.848715 0.855191 O\n0.966958 0.900845 0.644669 O\n0.877645 0.632884 0.733815 O\n0.056348 0.721449 0.554317 O\n0.698558 0.542696 0.464858 O\n0.951145 0.406422 0.634098 O\n0.772324 0.317048 0.365902 O\n0.593578 0.227676 0.544723 O\n0.682952 0.048855 0.455277 O\n0.367116 0.100930 0.244761 O\n0.278551 0.832869 0.334899 O\n0.457304 0.922162 0.155862 O\n0.099155 0.743824 0.066114 O\n0.351244 0.606873 0.234376 O\n0.993524 0.427986 0.144809 O\n0.172303 0.517384 0.965843 O\n0.082711 0.248533 0.055224 O\n0.766300 0.301442 0.844138 O\n0.677710 0.033042 0.933886 O\n0.856169 0.122355 0.755239 O\n0.497970 0.943652 0.665101 O\n0.751467 0.806691 0.834178 O\n0.572014 0.716823 0.565537 O\n0.393127 0.627504 0.744371 O\n0.482616 0.448458 0.654918 O\n0.167131 0.502030 0.445683 O\n0.077838 0.233700 0.535142 O\n0.256176 0.322290 0.355331 O\n0.899070 0.143831 0.266185 O\n0.793540 0.827697 0.345082 O\n0.568148 0.702251 0.044670 O\n0.476521 0.431852 0.134103 O\n0.297749 0.342419 0.865897 O\n",
"nsites": 70,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.474441418819905,
"density_atomic": 0.10161928060527443,
"volume": 688.8456558938357,
"volume_molar": 5.926179288153145,
"formula_full": "Li9 Mn21 O40",
"formula_reduced": "Li9Mn21O40",
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"energy": -545.54675687,
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"updated_at": "2021-11-28T01:36:43.217000Z",
"spacegroup": 82
},
{
"id": "mp-697994",
"created_at": "2022-09-04T14:44:58.013193Z",
"structure_string": "Cu12 H16 S4 O32\n1.0\n6.135672 0.000000 0.000000\n0.000000 8.345390 0.000000\n0.000000 0.000000 12.299611\nCu H S O\n12 16 4 32\ndirect\n0.250000 0.500085 0.496281 Cu\n0.250000 0.000085 0.003719 Cu\n0.750000 0.499915 0.503719 Cu\n0.750000 0.999915 0.996281 Cu\n0.003725 0.791623 0.373229 Cu\n0.496275 0.291623 0.126771 Cu\n0.503725 0.208377 0.626771 Cu\n0.996275 0.708377 0.873229 Cu\n0.996275 0.208377 0.626771 Cu\n0.503725 0.708377 0.873229 Cu\n0.496275 0.791623 0.373229 Cu\n0.003725 0.291623 0.126771 Cu\n0.250000 0.867138 0.525619 H\n0.250000 0.367138 0.974381 H\n0.750000 0.132862 0.474381 H\n0.750000 0.632862 0.025619 H\n0.250000 0.784850 0.728104 H\n0.250000 0.284850 0.771896 H\n0.750000 0.215150 0.271896 H\n0.750000 0.715150 0.228104 H\n0.025832 0.012757 0.831530 H\n0.474168 0.512757 0.668470 H\n0.525832 0.987243 0.168470 H\n0.974168 0.487243 0.331530 H\n0.974168 0.987243 0.168470 H\n0.525832 0.487243 0.331530 H\n0.474168 0.012757 0.831530 H\n0.025832 0.512757 0.668470 H\n0.250000 0.630145 0.135431 S\n0.250000 0.130145 0.364569 S\n0.750000 0.369855 0.864569 S\n0.750000 0.869855 0.635431 S\n0.250000 0.761190 0.216379 O\n0.250000 0.261190 0.283621 O\n0.750000 0.238810 0.783621 O\n0.750000 0.738810 0.716379 O\n0.250000 0.696774 0.023050 O\n0.250000 0.196774 0.476950 O\n0.750000 0.303226 0.976950 O\n0.750000 0.803226 0.523050 O\n0.046676 0.530915 0.151837 O\n0.453324 0.030915 0.348163 O\n0.546676 0.469085 0.848163 O\n0.953324 0.969085 0.651837 O\n0.953324 0.469085 0.848163 O\n0.546676 0.969085 0.651837 O\n0.453324 0.530915 0.151837 O\n0.046676 0.030915 0.348163 O\n0.250000 0.779587 0.472773 O\n0.250000 0.279587 0.027227 O\n0.750000 0.220413 0.527227 O\n0.750000 0.720413 0.972773 O\n0.250000 0.194231 0.721116 O\n0.250000 0.694231 0.778884 O\n0.750000 0.805769 0.278884 O\n0.750000 0.305769 0.221116 O\n0.511702 0.549742 0.398723 O\n0.988298 0.049742 0.101277 O\n0.011702 0.450258 0.601277 O\n0.488298 0.950258 0.898723 O\n0.488298 0.450258 0.601277 O\n0.011702 0.950258 0.898723 O\n0.988298 0.549742 0.398723 O\n0.511702 0.049742 0.101277 O\n",
"nsites": 64,
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"elements": [
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"H",
"S",
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],
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"formula_full": "Cu12 H16 S4 O32",
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"energy": -358.98046808,
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"spacegroup": 62
},
{
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