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{
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{
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{
"id": "mp-867282",
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"structure_string": "Tb2 Ir1 Rh1\n1.0\n0.000000 3.446099 3.446099\n3.446099 0.000000 3.446099\n3.446099 3.446099 0.000000\nTb Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-685941",
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"structure_string": "In4 Sb1 Te3\n1.0\n7.218000 0.043100 5.100092\n3.634728 4.462594 10.201128\n0.008360 0.022117 7.638317\nIn Sb Te\n4 1 3\ndirect\n0.999433 0.001429 0.002987 In\n0.501974 0.991751 0.011125 In\n0.253950 0.497358 0.000463 In\n0.742380 0.508774 0.997211 In\n0.500659 0.496492 0.505539 Sb\n0.246839 0.005914 0.492846 Te\n0.746861 0.004525 0.498899 Te\n0.001865 0.501475 0.499704 Te\n",
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{
"id": "mp-753728",
"created_at": "2022-09-04T14:47:14.919371Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n2.977862 -5.157808 0.000000\n2.977862 5.157808 0.000000\n0.000000 0.000000 9.689895\nLi Cr Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.891668 Li\n0.000000 0.000000 0.993727 Li\n0.000000 0.000000 0.493727 Li\n0.666667 0.333333 0.391668 Li\n0.170798 0.829202 0.216353 Cr\n0.170798 0.341596 0.216353 Cr\n0.658404 0.829202 0.216353 Cr\n0.341596 0.170798 0.716353 Cr\n0.829202 0.658404 0.716353 Cr\n0.829202 0.170798 0.716353 Cr\n0.333333 0.666667 0.494159 Sn\n0.666667 0.333333 0.994159 Sn\n0.159690 0.840310 0.600752 O\n0.033970 0.516985 0.337898 O\n0.333333 0.666667 0.107272 O\n0.000000 0.000000 0.302563 O\n0.000000 0.000000 0.802563 O\n0.159690 0.319380 0.600752 O\n0.483015 0.966030 0.337898 O\n0.483015 0.516985 0.337898 O\n0.319380 0.159690 0.100752 O\n0.680620 0.840310 0.600752 O\n0.516985 0.483015 0.837898 O\n0.516985 0.033970 0.837898 O\n0.666667 0.333333 0.607272 O\n0.840310 0.680620 0.100752 O\n0.966030 0.483015 0.837898 O\n0.840310 0.159690 0.100752 O\n",
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"formula_full": "Li4 Cr6 Sn2 O16",
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{
"id": "mp-775971",
"created_at": "2022-09-04T14:47:14.927906Z",
"structure_string": "Li5 Sn5 P6 O24\n1.0\n9.155192 0.000000 0.000000\n4.565636 7.936649 0.000000\n4.434503 2.532753 7.745090\nLi Sn P O\n5 5 6 24\ndirect\n0.865675 0.649428 0.221835 Li\n0.180347 0.317737 0.656508 Li\n0.861803 0.172559 0.648937 Li\n0.308003 0.850940 0.658932 Li\n0.197086 0.186774 0.443373 Li\n0.011615 0.033174 0.959834 Sn\n0.501500 0.501059 0.484350 Sn\n0.845745 0.844493 0.468890 Sn\n0.646511 0.653205 0.041564 Sn\n0.342720 0.331886 0.974564 Sn\n0.244033 0.562651 0.265276 P\n0.934713 0.239060 0.268082 P\n0.439058 0.029832 0.762467 P\n0.027132 0.761225 0.782562 P\n0.766975 0.445361 0.743707 P\n0.560125 0.929666 0.268969 P\n0.679112 0.481935 0.917414 O\n0.459212 0.910044 0.942113 O\n0.080734 0.733205 0.301811 O\n0.919807 0.685626 0.972163 O\n0.223777 0.395476 0.418417 O\n0.412574 0.586154 0.250360 O\n0.875762 0.084181 0.314999 O\n0.760965 0.414523 0.264688 O\n0.603334 0.972194 0.613642 O\n0.592383 0.742443 0.265148 O\n0.275987 0.022363 0.751146 O\n0.948350 0.777623 0.657296 O\n0.993632 0.213764 0.411042 O\n0.741966 0.883349 0.290270 O\n0.389877 0.227872 0.734717 O\n0.397437 0.971486 0.422812 O\n0.227620 0.649307 0.738133 O\n0.013077 0.950020 0.758137 O\n0.656718 0.377548 0.720454 O\n0.798118 0.607559 0.583642 O\n0.073229 0.261040 0.088502 O\n0.952733 0.289340 0.742524 O\n0.551981 0.072066 0.095421 O\n0.261574 0.558829 0.095303 O\n",
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"formula_full": "Li5 Sn5 P6 O24",
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{
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"structure_string": "Gd4 Mg2 S8\n1.0\n-4.111862 4.111862 4.301860\n4.111862 -4.111862 4.301860\n4.111862 4.111862 -4.301860\nGd Mg S\n4 2 8\ndirect\n0.507336 0.125000 0.882336 Gd\n0.375000 0.492664 0.617664 Gd\n0.242664 0.625000 0.117664 Gd\n0.875000 0.757336 0.382336 Gd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.635717 0.872220 0.628304 S\n0.243916 0.007414 0.371696 S\n0.114283 0.242586 0.736503 S\n0.992586 0.364283 0.236503 S\n0.757414 0.493916 0.871696 S\n0.506084 0.377780 0.263497 S\n0.622220 0.885717 0.128304 S\n0.127780 0.756084 0.763497 S\n",
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{
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{
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"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n-4.169256 4.169212 0.000007\n-8.305255 -8.305855 -0.000009\n0.000010 -0.000017 8.042872\nBa Ta Mn O\n8 4 4 24\ndirect\n0.013126 0.500371 0.000342 Ba\n0.513223 0.749653 0.500387 Ba\n0.986739 0.000366 0.000451 Ba\n0.486856 0.249622 0.500324 Ba\n0.013122 0.500373 0.499657 Ba\n0.513221 0.749674 0.999620 Ba\n0.986739 0.000364 0.499556 Ba\n0.486851 0.249601 0.999673 Ba\n0.516283 0.499907 0.249980 Ta\n0.016321 0.749986 0.750007 Ta\n0.483716 0.000060 0.249980 Ta\n0.983737 0.250071 0.750012 Ta\n0.511949 0.500763 0.750001 Mn\n0.011950 0.749168 0.250015 Mn\n0.487915 0.000879 0.749964 Mn\n0.988174 0.249257 0.250025 Mn\n0.284479 0.382167 0.249985 O\n0.791769 0.629011 0.750019 O\n0.232110 0.877410 0.250018 O\n0.724259 0.125732 0.749966 O\n0.775435 0.624257 0.250004 O\n0.267846 0.872587 0.749978 O\n0.708326 0.120927 0.250015 O\n0.215623 0.367830 0.750020 O\n0.519665 0.500500 0.501771 O\n0.019751 0.749372 0.001856 O\n0.480199 0.000644 0.501726 O\n0.980391 0.249458 0.001766 O\n0.519673 0.500514 0.998208 O\n0.019750 0.749348 0.498169 O\n0.480219 0.000638 0.998193 O\n0.980411 0.249491 0.498258 O\n0.768204 0.377403 0.249993 O\n0.275627 0.625705 0.750014 O\n0.715733 0.882197 0.250024 O\n0.208253 0.129019 0.749991 O\n0.291574 0.620911 0.250004 O\n0.784358 0.867796 0.749997 O\n0.224461 0.124374 0.250016 O\n0.731965 0.372594 0.750017 O\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -32.50318715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0490891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.394000Z",
"spacegroup": 225
},
{
"id": "mp-770640",
"created_at": "2022-09-04T14:47:14.944235Z",
"structure_string": "Li4 Mn3 Nb1 V2 P6 O24\n1.0\n8.624186 0.000000 0.000000\n3.900519 7.746250 0.000000\n3.887341 2.427191 7.373599\nLi Mn Nb V P O\n4 3 1 2 6 24\ndirect\n0.252344 0.644574 0.851614 Li\n0.707118 0.356192 0.151954 Li\n0.360799 0.147562 0.708239 Li\n0.148140 0.706921 0.360120 Li\n0.652755 0.651423 0.645836 Mn\n0.847592 0.850013 0.847797 Mn\n0.342845 0.339409 0.343826 Mn\n0.151772 0.151578 0.154807 Nb\n0.992690 0.000807 0.998297 V\n0.504110 0.499454 0.497011 V\n0.940586 0.564266 0.254816 P\n0.564355 0.251583 0.941803 P\n0.252447 0.941143 0.565021 P\n0.751780 0.055544 0.446322 P\n0.436771 0.748204 0.052247 P\n0.065026 0.449686 0.754262 P\n0.533893 0.320101 0.091461 O\n0.323028 0.088502 0.535319 O\n0.087903 0.530835 0.329856 O\n0.940455 0.741190 0.092548 O\n0.998758 0.396978 0.186720 O\n0.752392 0.568341 0.396884 O\n0.749093 0.101733 0.920827 O\n0.546851 0.406836 0.762638 O\n0.828273 0.017215 0.590635 O\n0.394065 0.749364 0.573310 O\n0.901361 0.089022 0.245848 O\n0.593417 0.816827 0.995646 O\n0.399721 0.176988 0.002458 O\n0.104294 0.919575 0.753214 O\n0.599150 0.247219 0.427059 O\n0.183286 0.994306 0.401955 O\n0.427161 0.597269 0.243212 O\n0.241054 0.902165 0.091261 O\n0.251921 0.422584 0.598034 O\n0.052702 0.590143 0.822761 O\n0.087566 0.250267 0.903950 O\n0.899300 0.495464 0.703791 O\n0.691658 0.903949 0.473167 O\n0.441574 0.691766 0.906472 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-Nb-O-P-V",
"density": 3.226715619109557,
"density_atomic": 0.08120277147668967,
"volume": 492.5940244722131,
"volume_molar": 7.41617638226638,
"formula_full": "Li4 Mn3 Nb1 V2 P6 O24",
"formula_reduced": "Li4Mn3NbV2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.70265044,
"energy_per_atom": -7.9425662610000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.81065044,
"band_gap": 3.524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.272000Z",
"spacegroup": 1
},
{
"id": "mp-771196",
"created_at": "2022-09-04T14:47:14.958220Z",
"structure_string": "Li8 Mn12 Ni4 O31\n1.0\n8.309491 -0.019896 0.041794\n-0.019910 8.301803 0.022096\n0.041822 0.022123 8.311455\nLi Mn Ni O\n8 12 4 31\ndirect\n0.999797 0.002910 0.007337 Li\n0.273868 0.269286 0.220721 Li\n0.254213 0.751980 0.746425 Li\n0.494167 0.996582 0.504235 Li\n0.504205 0.500144 0.994849 Li\n0.749852 0.251980 0.749774 Li\n0.753069 0.748184 0.251620 Li\n0.994413 0.498272 0.500625 Li\n0.126912 0.625246 0.121768 Mn\n0.125327 0.377653 0.875003 Mn\n0.125526 0.123883 0.638964 Mn\n0.377308 0.871422 0.124794 Mn\n0.375474 0.620807 0.372303 Mn\n0.371962 0.374362 0.623491 Mn\n0.628960 0.876211 0.877282 Mn\n0.621753 0.123157 0.127451 Mn\n0.619606 0.371202 0.373686 Mn\n0.879005 0.628577 0.874881 Mn\n0.877495 0.876977 0.626569 Mn\n0.860810 0.122169 0.377059 Mn\n0.124820 0.858182 0.377906 Ni\n0.375092 0.125895 0.876545 Ni\n0.625629 0.625009 0.624522 Ni\n0.872570 0.374904 0.124663 Ni\n0.111420 0.894415 0.616678 O\n0.114072 0.616061 0.886750 O\n0.128685 0.153297 0.883532 O\n0.123157 0.394841 0.104585 O\n0.136734 0.361144 0.638142 O\n0.141883 0.620432 0.352190 O\n0.147067 0.858388 0.130944 O\n0.354805 0.142445 0.627523 O\n0.358230 0.376749 0.852021 O\n0.363210 0.636121 0.136023 O\n0.375946 0.606994 0.601099 O\n0.370902 0.851238 0.358052 O\n0.383475 0.386394 0.386568 O\n0.389693 0.100169 0.122923 O\n0.398920 0.874743 0.892997 O\n0.601381 0.376214 0.606231 O\n0.606534 0.602471 0.374733 O\n0.612204 0.886433 0.113505 O\n0.622651 0.353021 0.140916 O\n0.624341 0.107293 0.896392 O\n0.613117 0.139569 0.359471 O\n0.645498 0.874920 0.646825 O\n0.649564 0.643845 0.873912 O\n0.849706 0.355956 0.373502 O\n0.853002 0.125729 0.146755 O\n0.865489 0.865099 0.861885 O\n0.884721 0.890926 0.395271 O\n0.875009 0.647828 0.642723 O\n0.893374 0.112777 0.609021 O\n0.893063 0.399125 0.876514 O\n0.898081 0.624930 0.107212 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.186699205654922,
"density_atomic": 0.09593020589198786,
"volume": 573.333492705384,
"volume_molar": 6.277627264535011,
"formula_full": "Li8 Mn12 Ni4 O31",
"formula_reduced": "Li8Mn12Ni4O31",
"formula_anonymous": "A4B8C12D31",
"energy": -407.89692192,
"energy_per_atom": -7.416307671272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.41992192,
"band_gap": 0.8603000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.692000Z",
"spacegroup": 1
}
]
}