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{
"id": "mp-756938",
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"structure_string": "Mn3 Cr5 O16\n1.0\n5.824328 0.006527 -0.009713\n-2.906510 5.033976 -0.000310\n-0.017365 -0.010615 8.878844\nMn Cr O\n3 5 16\ndirect\n0.657357 0.828696 0.212958 Mn\n0.829920 0.661776 0.711665 Mn\n0.829933 0.168161 0.711664 Mn\n0.160596 0.831460 0.207185 Cr\n0.339803 0.669884 0.488673 Cr\n0.160574 0.329140 0.207036 Cr\n0.328244 0.164140 0.704241 Cr\n0.666084 0.333089 0.986689 Cr\n0.172484 0.834334 0.604387 O\n0.055335 0.527671 0.336876 O\n0.338540 0.669337 0.098455 O\n0.991405 0.995697 0.317034 O\n0.992474 0.996270 0.816606 O\n0.172497 0.338132 0.604409 O\n0.476861 0.954380 0.339251 O\n0.476753 0.522470 0.339199 O\n0.344667 0.172318 0.107417 O\n0.661468 0.830714 0.601151 O\n0.523534 0.476349 0.837702 O\n0.523529 0.047259 0.837697 O\n0.674253 0.337110 0.599227 O\n0.833104 0.661246 0.103906 O\n0.957423 0.478749 0.838414 O\n0.833161 0.171815 0.103882 O\n",
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{
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"structure_string": "V4 Fe1 Ni1 O12\n1.0\n-1.490928 1.345340 5.561168\n6.826661 -0.005795 -0.083113\n-0.732832 6.801892 0.086405\nV Fe Ni O\n4 1 1 12\ndirect\n0.752406 0.205610 0.615175 V\n0.747946 0.615124 0.205698 V\n0.257096 0.387786 0.792138 V\n0.242972 0.792293 0.387568 V\n0.749345 0.086120 0.086318 Fe\n0.250280 0.914532 0.914267 Ni\n0.628994 0.038470 0.808932 O\n0.869984 0.809733 0.038990 O\n0.769669 0.085193 0.386659 O\n0.730910 0.385822 0.085526 O\n0.148064 0.195690 0.960290 O\n0.352442 0.960782 0.195841 O\n0.554047 0.372042 0.646608 O\n0.946035 0.646709 0.371446 O\n0.050498 0.346675 0.631239 O\n0.450127 0.630904 0.346586 O\n0.274293 0.619053 0.908082 O\n0.224894 0.907464 0.618638 O\n",
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"elements": [
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"formula_full": "V4 Fe1 Ni1 O12",
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{
"id": "mp-756936",
"created_at": "2022-09-04T14:45:38.846675Z",
"structure_string": "Sr3 Li4 La5 O12\n1.0\n3.591194 0.000000 0.000000\n0.000000 6.986714 0.000000\n0.000000 0.013600 13.613937\nSr Li La O\n3 4 5 12\ndirect\n0.500000 0.913025 0.782492 Sr\n0.500000 0.411683 0.720925 Sr\n0.000000 0.589165 0.279576 Sr\n0.000000 0.623430 0.865626 Li\n0.000000 0.123704 0.635318 Li\n0.500000 0.875262 0.368549 Li\n0.500000 0.382816 0.131369 Li\n0.000000 0.241601 0.957122 La\n0.000000 0.742637 0.544232 La\n0.500000 0.257473 0.458436 La\n0.000000 0.085928 0.216992 La\n0.500000 0.760220 0.042607 La\n0.000000 0.868444 0.931509 O\n0.500000 0.486578 0.903560 O\n0.000000 0.180871 0.777271 O\n0.000000 0.680273 0.719214 O\n0.500000 0.989857 0.593394 O\n0.000000 0.366341 0.563087 O\n0.500000 0.629926 0.436343 O\n0.000000 0.010479 0.397004 O\n0.500000 0.312906 0.276555 O\n0.500000 0.831637 0.227718 O\n0.000000 0.501920 0.100186 O\n0.500000 0.133824 0.070913 O\n",
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"formula_full": "Sr3 Li4 La5 O12",
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{
"id": "mp-756935",
"created_at": "2022-09-04T14:48:15.061888Z",
"structure_string": "Li12 Sb4 O12\n1.0\n-4.356842 4.356842 4.356842\n4.356842 -4.356842 4.356842\n4.356842 4.356842 -4.356842\nLi Sb O\n12 4 12\ndirect\n0.534310 0.289225 0.000000 Li\n0.534310 0.000000 0.289225 Li\n0.754914 0.465690 0.465690 Li\n0.289225 0.000000 0.534310 Li\n0.289225 0.534310 0.000000 Li\n0.710775 0.245086 0.710775 Li\n0.710775 0.710775 0.245086 Li\n0.465690 0.754914 0.465690 Li\n0.465690 0.465690 0.754914 Li\n0.000000 0.534310 0.289225 Li\n0.000000 0.289225 0.534310 Li\n0.245086 0.710775 0.710775 Li\n0.718452 0.000000 0.000000 Sb\n0.281548 0.281548 0.281548 Sb\n0.000000 0.718452 0.000000 Sb\n0.000000 0.000000 0.718452 Sb\n0.742723 0.237788 0.237788 O\n0.762212 0.504936 0.000000 O\n0.762212 0.000000 0.504936 O\n0.495064 0.495064 0.257277 O\n0.504936 0.762212 0.000000 O\n0.495064 0.257277 0.495064 O\n0.504936 0.000000 0.762212 O\n0.257277 0.495064 0.495064 O\n0.237788 0.237788 0.742723 O\n0.237788 0.742723 0.237788 O\n0.000000 0.504936 0.762212 O\n0.000000 0.762212 0.504936 O\n",
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"density": 3.82660577658809,
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"volume": 330.8075578578981,
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"formula_full": "Li12 Sb4 O12",
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"formula_anonymous": "AB3C3",
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},
{
"id": "mp-756934",
"created_at": "2022-09-04T14:48:28.118301Z",
"structure_string": "Co1 Cu4 O8\n1.0\n5.466302 0.000000 0.000000\n-0.020390 5.696431 0.000000\n-1.756460 -2.836699 5.091391\nCo Cu O\n1 4 8\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.846369 0.309634 0.624918 O\n0.768052 0.728602 0.019635 O\n0.762791 0.299482 0.038341 O\n0.857126 0.814637 0.630147 O\n0.142874 0.185363 0.369853 O\n0.237209 0.700518 0.961659 O\n0.231948 0.271398 0.980365 O\n0.153631 0.690366 0.375082 O\n",
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{
"id": "mp-756933",
"created_at": "2022-09-04T14:44:14.632362Z",
"structure_string": "Ta4 Tl4 O12\n1.0\n0.000000 5.386522 5.386522\n5.386522 0.000000 5.386522\n5.386522 5.386522 0.000000\nTa Tl O\n4 4 12\ndirect\n0.125000 0.125000 0.125000 Ta\n0.625000 0.125000 0.125000 Ta\n0.125000 0.625000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Tl\n0.625000 0.625000 0.625000 Tl\n0.625000 0.125000 0.625000 Tl\n0.125000 0.625000 0.625000 Tl\n0.064699 0.435301 0.435301 O\n0.814699 0.814699 0.185301 O\n0.814699 0.185301 0.185301 O\n0.435301 0.064699 0.435301 O\n0.064699 0.435301 0.064699 O\n0.064699 0.064699 0.435301 O\n0.185301 0.185301 0.814699 O\n0.185301 0.814699 0.185301 O\n0.814699 0.185301 0.814699 O\n0.435301 0.064699 0.064699 O\n0.435301 0.435301 0.064699 O\n0.185301 0.814699 0.814699 O\n",
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{
"id": "mp-756932",
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"structure_string": "Ca6 W4 O18\n1.0\n7.791252 0.000000 0.000000\n0.000000 8.571879 0.000000\n0.000000 4.331248 8.244688\nCa W O\n6 4 18\ndirect\n0.750000 0.892281 0.750257 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.750000 0.628498 0.215462 Ca\n0.250000 0.371502 0.784538 Ca\n0.250000 0.107719 0.249743 Ca\n0.250000 0.837446 0.726898 W\n0.750000 0.443901 0.707534 W\n0.250000 0.556099 0.292466 W\n0.750000 0.162554 0.273102 W\n0.750000 0.882434 0.991532 O\n0.442031 0.926164 0.775942 O\n0.057969 0.926164 0.775942 O\n0.250000 0.891514 0.514946 O\n0.750000 0.633042 0.743214 O\n0.250000 0.600843 0.842232 O\n0.442004 0.690272 0.204010 O\n0.057996 0.690272 0.204010 O\n0.750000 0.523905 0.491339 O\n0.250000 0.476095 0.508661 O\n0.942004 0.309728 0.795990 O\n0.557996 0.309728 0.795990 O\n0.750000 0.399157 0.157768 O\n0.250000 0.366958 0.256786 O\n0.750000 0.108486 0.485054 O\n0.942031 0.073836 0.224058 O\n0.557969 0.073836 0.224058 O\n0.250000 0.117566 0.008468 O\n",
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{
"id": "mp-756931",
"created_at": "2022-09-04T14:45:54.624022Z",
"structure_string": "Li5 Ni7 O12\n1.0\n4.361475 2.518688 0.000000\n-4.361475 2.518688 0.000000\n0.000000 1.682671 9.462016\nLi Ni O\n5 7 12\ndirect\n0.840826 0.661177 0.251438 Li\n0.661819 0.836540 0.749303 Li\n0.338823 0.159174 0.748562 Li\n0.163460 0.338181 0.250697 Li\n0.084373 0.915627 0.500000 Li\n0.916524 0.083476 0.000000 Ni\n0.000101 0.503382 0.747756 Ni\n0.745526 0.254474 0.500000 Ni\n0.496618 0.999899 0.252244 Ni\n0.584459 0.415541 0.000000 Ni\n0.417937 0.582063 0.500000 Ni\n0.251709 0.748291 0.000000 Ni\n0.019226 0.227476 0.618032 O\n0.772524 0.980774 0.381968 O\n0.859199 0.357982 0.129290 O\n0.642018 0.140801 0.870710 O\n0.693857 0.521008 0.613086 O\n0.478992 0.306143 0.386914 O\n0.523621 0.712853 0.115726 O\n0.287147 0.476379 0.884274 O\n0.367457 0.845000 0.620782 O\n0.155000 0.632543 0.379218 O\n0.215980 0.017196 0.120048 O\n0.982804 0.784020 0.879952 O\n",
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{
"id": "mp-756930",
"created_at": "2022-09-04T14:41:33.563467Z",
"structure_string": "Ba4 Ca4 O8\n1.0\n3.764124 0.000000 0.000000\n0.000000 6.324430 0.000000\n0.000000 0.000000 12.261734\nBa Ca O\n4 4 8\ndirect\n0.250000 0.593575 0.642214 Ba\n0.250000 0.093575 0.857786 Ba\n0.750000 0.406425 0.357786 Ba\n0.750000 0.906425 0.142214 Ba\n0.250000 0.908979 0.392709 Ca\n0.250000 0.408979 0.107291 Ca\n0.750000 0.591021 0.892709 Ca\n0.750000 0.091021 0.607291 Ca\n0.250000 0.215878 0.518318 O\n0.250000 0.715878 0.981682 O\n0.250000 0.651155 0.252285 O\n0.250000 0.151155 0.247715 O\n0.750000 0.848845 0.752285 O\n0.750000 0.348845 0.747715 O\n0.750000 0.784122 0.481682 O\n0.750000 0.284122 0.018318 O\n",
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"formula_full": "Ba4 Ca4 O8",
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{
"id": "mp-756929",
"created_at": "2022-09-04T14:42:09.011018Z",
"structure_string": "Li4 Fe5 Sn3 O16\n1.0\n6.101381 0.000000 0.000000\n-3.037746 5.296001 0.000000\n-0.032071 -0.056536 9.697902\nLi Fe Sn O\n4 5 3 16\ndirect\n0.316462 0.666832 0.888201 Li\n0.022066 0.983519 0.991417 Li\n0.011294 0.987859 0.499683 Li\n0.663860 0.334060 0.398319 Li\n0.341832 0.679505 0.494600 Fe\n0.170642 0.832389 0.219474 Fe\n0.656553 0.334139 0.987897 Fe\n0.340279 0.170293 0.713518 Fe\n0.824025 0.660273 0.716916 Fe\n0.165564 0.339307 0.214167 Sn\n0.659361 0.829420 0.210927 Sn\n0.835468 0.175462 0.713158 Sn\n0.176738 0.325142 0.599314 O\n0.483051 0.519606 0.343292 O\n0.323992 0.669239 0.096783 O\n0.000452 0.998340 0.314641 O\n0.016797 0.004015 0.807593 O\n0.680033 0.837717 0.596342 O\n0.038713 0.525927 0.346583 O\n0.481585 0.965644 0.342274 O\n0.835380 0.159140 0.090567 O\n0.180087 0.847798 0.605823 O\n0.508039 0.039483 0.836202 O\n0.952986 0.486100 0.844497 O\n0.652826 0.333661 0.605430 O\n0.328418 0.162409 0.100138 O\n0.498691 0.463437 0.834102 O\n0.834508 0.668984 0.095981 O\n",
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"nelements": 4,
"elements": [
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"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.870373978105891,
"density_atomic": 0.08935195032100196,
"volume": 313.36753030469293,
"volume_molar": 6.739797775387238,
"formula_full": "Li4 Fe5 Sn3 O16",
"formula_reduced": "Li4Fe5Sn3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -193.88653898,
"energy_per_atom": -6.924519249285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.61453898,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:41.803000Z",
"spacegroup": 1
},
{
"id": "mp-756928",
"created_at": "2022-09-04T14:45:05.806606Z",
"structure_string": "Li6 Mn3 V3 O12\n1.0\n-5.141196 0.000000 0.000000\n-0.180354 -6.106794 0.000000\n2.403781 1.066287 7.321861\nLi Mn V O\n6 3 3 12\ndirect\n0.007493 0.596086 0.839276 Li\n0.003050 0.764150 0.508548 Li\n0.001105 0.085294 0.832037 Li\n0.992507 0.403914 0.160724 Li\n0.998895 0.914706 0.167963 Li\n0.996950 0.235850 0.491452 Li\n0.493959 0.333719 0.832681 Mn\n0.506041 0.666281 0.167319 Mn\n0.500000 0.500000 0.500000 Mn\n0.505154 0.836506 0.831831 V\n0.494846 0.163494 0.168169 V\n0.500000 0.000000 0.500000 V\n0.718471 0.124576 0.987680 O\n0.738343 0.634319 0.006421 O\n0.740294 0.968391 0.334504 O\n0.716287 0.448580 0.323545 O\n0.744842 0.800222 0.671156 O\n0.708952 0.285668 0.654907 O\n0.261657 0.365681 0.993579 O\n0.281529 0.875424 0.012320 O\n0.291048 0.714332 0.345093 O\n0.255158 0.199778 0.328844 O\n0.283713 0.551420 0.676455 O\n0.259706 0.031609 0.665496 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9821755599300714,
"density_atomic": 0.1044028443263299,
"volume": 229.87879453727982,
"volume_molar": 5.7681769101775755,
"formula_full": "Li6 Mn3 V3 O12",
"formula_reduced": "Li2MnVO4",
"formula_anonymous": "ABC2D4",
"energy": -180.97443814,
"energy_per_atom": -7.540601589166666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -162.62643814,
"band_gap": 0.4992999999999998,
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"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.024000Z",
"spacegroup": 2
},
{
"id": "mp-756927",
"created_at": "2022-09-04T14:40:11.506489Z",
"structure_string": "Li5 Nb2 Cu5 O12\n1.0\n5.191284 -0.072960 0.074363\n2.200428 4.702433 -0.074363\n-0.332991 0.531674 9.857968\nLi Nb Cu O\n5 2 5 12\ndirect\n0.159171 0.683628 0.502766 Li\n0.315925 0.848245 0.990788 Li\n0.683628 0.159171 0.997234 Li\n0.848245 0.315925 0.509212 Li\n0.911224 0.911224 0.750000 Li\n0.246778 0.246778 0.750000 Nb\n0.740735 0.740735 0.250000 Nb\n0.077584 0.077584 0.250000 Cu\n0.998949 0.510333 0.996911 Cu\n0.510333 0.998949 0.503089 Cu\n0.410984 0.410984 0.250000 Cu\n0.589716 0.589716 0.750000 Cu\n0.991482 0.201902 0.884006 O\n0.201902 0.991482 0.615994 O\n0.074342 0.417847 0.350275 O\n0.417847 0.074342 0.149725 O\n0.307774 0.539382 0.869930 O\n0.539382 0.307774 0.630070 O\n0.472943 0.688194 0.378456 O\n0.688194 0.472943 0.121544 O\n0.575165 0.922085 0.851327 O\n0.922085 0.575165 0.648673 O\n0.809026 0.006583 0.382369 O\n0.006583 0.809026 0.117631 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O",
"density": 4.997520391924855,
"density_atomic": 0.09891240638249608,
"volume": 242.6389254669587,
"volume_molar": 6.088357345904892,
"formula_full": "Li5 Nb2 Cu5 O12",
"formula_reduced": "Li5Nb2Cu5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -155.28952909,
"energy_per_atom": -6.470397045416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -147.04552909,
"band_gap": 0.0,
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"total_magnetization": 0.0002711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.759000Z",
"spacegroup": 5
}
]
}