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{
"id": "mp-1181739",
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{
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"structure_string": "Tm16 Cd4 Ni4\n1.0\n0.000000 6.655326 6.655326\n6.655326 0.000000 6.655326\n6.655326 6.655326 0.000000\nTm Cd Ni\n16 4 4\ndirect\n0.348383 0.348383 0.348383 Tm\n0.348383 0.348383 0.954851 Tm\n0.348383 0.954851 0.348383 Tm\n0.954851 0.348383 0.348383 Tm\n0.813076 0.186924 0.186924 Tm\n0.186924 0.813076 0.813076 Tm\n0.186924 0.813076 0.186924 Tm\n0.813076 0.186924 0.813076 Tm\n0.186924 0.186924 0.813076 Tm\n0.813076 0.813076 0.186924 Tm\n0.935395 0.564605 0.564605 Tm\n0.564605 0.935395 0.935395 Tm\n0.564605 0.935395 0.564605 Tm\n0.935395 0.564605 0.935395 Tm\n0.564605 0.564605 0.935395 Tm\n0.935395 0.935395 0.564605 Tm\n0.581477 0.581477 0.581477 Cd\n0.581477 0.581477 0.255570 Cd\n0.581477 0.255570 0.581477 Cd\n0.255570 0.581477 0.581477 Cd\n0.142445 0.142445 0.142445 Ni\n0.142445 0.142445 0.572666 Ni\n0.142445 0.572666 0.142445 Ni\n0.572666 0.142445 0.142445 Ni\n",
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"spacegroup": 216
},
{
"id": "mp-1176669",
"created_at": "2022-09-04T14:46:22.075049Z",
"structure_string": "Li1 Ho1 O2\n1.0\n5.147704 -1.677366 0.000000\n5.147704 1.677366 0.000000\n4.601139 0.000000 2.853408\nLi Ho O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.244592 0.244592 0.244592 O\n0.755408 0.755408 0.755408 O\n",
"nsites": 4,
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"formula_full": "Li1 Ho1 O2",
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"spacegroup": 166
},
{
"id": "mp-985292",
"created_at": "2022-09-04T14:46:22.083719Z",
"structure_string": "Ag1 B1 O3\n1.0\n3.483287 0.000000 0.000000\n0.000000 3.483287 0.000000\n0.000000 0.000000 3.483287\nAg B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"formula_full": "Ag1 B1 O3",
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"spacegroup": 221
},
{
"id": "mp-510484",
"created_at": "2022-09-04T14:46:22.085840Z",
"structure_string": "Ca2 Ni8 Sn4\n1.0\n-3.844395 3.844395 3.952968\n3.844395 -3.844395 3.952968\n3.844395 3.844395 -3.952968\nCa Ni Sn\n2 8 4\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.974473 0.195336 0.500000 Ni\n0.195336 0.695336 0.220863 Ni\n0.474473 0.974473 0.779137 Ni\n0.804664 0.304664 0.779137 Ni\n0.525527 0.025527 0.220863 Ni\n0.695336 0.474473 0.500000 Ni\n0.304664 0.525527 0.500000 Ni\n0.025527 0.804664 0.500000 Ni\n0.658493 0.841507 0.500000 Sn\n0.841507 0.341507 0.183014 Sn\n0.158493 0.658493 0.816986 Sn\n0.341507 0.158493 0.500000 Sn\n",
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"density": 7.280145769115584,
"density_atomic": 0.05990854033887175,
"volume": 233.68955278845405,
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"formula_full": "Ca2 Ni8 Sn4",
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"formula_anonymous": "AB2C4",
"energy": -71.13281865,
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"updated_at": "2021-11-28T01:37:29.908000Z",
"spacegroup": 140
},
{
"id": "mp-972051",
"created_at": "2022-09-04T14:46:22.093652Z",
"structure_string": "Yb2 Ga4 Pd2\n1.0\n2.217538 -4.934288 0.000000\n2.217538 4.934288 0.000000\n0.000000 0.000000 6.883811\nYb Ga Pd\n2 4 2\ndirect\n0.583626 0.416374 0.250000 Yb\n0.416374 0.583626 0.750000 Yb\n0.867439 0.132561 0.056242 Ga\n0.132561 0.867439 0.556242 Ga\n0.132561 0.867439 0.943758 Ga\n0.867439 0.132561 0.443758 Ga\n0.296416 0.703584 0.250000 Pd\n0.703584 0.296416 0.750000 Pd\n",
"nsites": 8,
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"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Yb",
"density": 9.235090915572298,
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"volume": 150.64492263096093,
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"formula_full": "Yb2 Ga4 Pd2",
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"energy": -31.54869111,
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"spacegroup": 63
},
{
"id": "mp-866280",
"created_at": "2022-09-04T14:46:22.113347Z",
"structure_string": "Ca1 Sm1 Rh2\n1.0\n0.000000 3.461929 3.461929\n3.461929 0.000000 3.461929\n3.461929 3.461929 0.000000\nCa Sm Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume": 82.98210856156693,
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"formula_full": "Ca1 Sm1 Rh2",
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},
{
"id": "mp-780132",
"created_at": "2022-09-04T14:46:22.113914Z",
"structure_string": "Na2 Cr12 O22\n1.0\n5.824806 0.000761 -0.001719\n-2.911744 5.043288 0.003439\n-0.003797 0.006577 12.999730\nNa Cr O\n2 12 22\ndirect\n0.331872 0.665942 0.253843 Na\n0.668128 0.334070 0.753843 Na\n0.000110 0.500036 0.000430 Cr\n0.333733 0.666886 0.750309 Cr\n0.999697 0.000143 0.145816 Cr\n0.999719 0.999673 0.354943 Cr\n0.000303 0.000446 0.645816 Cr\n0.000281 -0.000046 0.854943 Cr\n0.499983 -0.000064 0.000436 Cr\n0.500025 0.500007 0.000428 Cr\n0.500017 0.499953 0.500436 Cr\n0.666267 0.333153 0.250309 Cr\n0.499975 -0.000019 0.500428 Cr\n0.999890 0.499927 0.500430 Cr\n0.153827 0.847403 0.750302 O\n0.173486 0.824674 0.422377 O\n0.174708 0.825302 0.078539 O\n0.333327 0.666781 0.913101 O\n0.333285 0.666518 0.587716 O\n0.153852 0.306437 0.750360 O\n0.175127 0.350346 0.421744 O\n0.173086 0.347997 0.077941 O\n0.305842 0.152926 0.250335 O\n0.652258 0.827048 0.077702 O\n0.651340 0.824782 0.422591 O\n0.348660 0.173442 0.922591 O\n0.347742 0.174791 0.577702 O\n0.694158 0.847085 0.750335 O\n0.846173 0.693575 0.250302 O\n0.666715 0.333234 0.087716 O\n0.825292 0.650594 0.578539 O\n0.666673 0.333454 0.413101 O\n0.826514 0.651188 0.922377 O\n0.826914 0.174911 0.577941 O\n0.824873 0.175220 0.921744 O\n0.846148 0.152586 0.250360 O\n",
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"volume": 381.9110065906025,
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"formula_full": "Na2 Cr12 O22",
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{
"id": "mp-1185430",
"created_at": "2022-09-04T14:46:22.116367Z",
"structure_string": "Li1 Zn1 Cu2\n1.0\n0.000000 2.938809 2.938809\n2.938809 0.000000 2.938809\n2.938809 2.938809 0.000000\nLi Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"density": 6.524115467937225,
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"volume": 50.76262585302602,
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"formula_full": "Li1 Zn1 Cu2",
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{
"id": "mp-767873",
"created_at": "2022-09-04T14:46:22.089032Z",
"structure_string": "V9 Sb7 O32\n1.0\n-4.667740 0.000000 0.000000\n-0.002018 -7.807942 0.000000\n0.032208 3.303034 14.980785\nV Sb O\n9 7 32\ndirect\n0.505465 0.812933 0.438214 V\n0.494535 0.187067 0.561786 V\n0.496080 0.062333 0.188968 V\n0.503920 0.937667 0.811032 V\n0.000000 0.500000 0.500000 V\n0.992042 0.374501 0.128919 V\n0.995613 0.750727 0.253260 V\n0.007958 0.625499 0.871081 V\n0.004387 0.249273 0.746740 V\n0.504591 0.558608 0.687388 Sb\n0.495409 0.441392 0.312612 Sb\n0.500013 0.313389 0.932795 Sb\n0.499987 0.686611 0.067205 Sb\n0.002723 0.878987 0.622653 Sb\n0.997277 0.121013 0.377347 Sb\n0.000000 0.000000 0.000000 Sb\n0.196535 0.641456 0.613125 O\n0.197276 0.885815 0.358451 O\n0.189883 0.014916 0.736329 O\n0.191461 0.261609 0.485479 O\n0.188773 0.134778 0.110387 O\n0.195215 0.521549 0.237072 O\n0.191101 0.384772 0.859152 O\n0.200661 0.765160 0.987800 O\n0.300222 0.204434 0.300308 O\n0.291261 0.327406 0.676878 O\n0.312630 0.697540 0.797048 O\n0.298517 0.821855 0.174869 O\n0.304963 0.448701 0.047571 O\n0.306398 0.079508 0.924214 O\n0.309793 0.575297 0.423400 O\n0.305603 0.953655 0.549140 O\n0.690207 0.424703 0.576600 O\n0.708739 0.672594 0.323122 O\n0.701483 0.178145 0.825131 O\n0.687370 0.302460 0.202952 O\n0.695037 0.551299 0.952429 O\n0.694397 0.046345 0.450860 O\n0.693602 0.920492 0.075786 O\n0.699778 0.795566 0.699692 O\n0.802724 0.114185 0.641549 O\n0.808899 0.615228 0.140848 O\n0.803465 0.358544 0.386875 O\n0.811227 0.865222 0.889613 O\n0.808539 0.738391 0.514521 O\n0.799339 0.234840 0.012200 O\n0.804785 0.478451 0.762928 O\n0.810117 0.985084 0.263671 O\n",
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"volume": 545.9813486752834,
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{
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"structure_string": "Al8 Si4 O20\n1.0\n5.427706 -0.499765 -0.261018\n-2.263884 12.645619 -5.071253\n-0.319747 -2.262233 10.308915\nAl Si O\n8 4 20\ndirect\n0.689822 0.806152 0.303699 Al\n0.149511 0.106413 0.857863 Al\n0.770192 0.213060 0.835077 Al\n0.229808 0.786940 0.164923 Al\n0.960898 0.822821 0.611312 Al\n0.850489 0.893587 0.142137 Al\n0.039102 0.177179 0.388688 Al\n0.310178 0.193848 0.696301 Al\n0.354891 0.731453 0.419947 Si\n0.964803 0.556806 0.447005 Si\n0.035197 0.443194 0.552995 Si\n0.645109 0.268547 0.580053 Si\n0.989112 0.841120 0.263971 O\n0.887843 0.237275 0.012119 O\n0.316174 0.203245 0.533421 O\n0.112157 0.762725 0.987881 O\n0.167784 0.243204 0.037835 O\n0.342432 0.706063 0.240818 O\n0.657568 0.293937 0.759182 O\n0.221823 0.832906 0.521369 O\n0.010888 0.158880 0.736029 O\n0.255109 0.607983 0.410516 O\n0.778177 0.167094 0.478631 O\n0.008318 0.041159 0.217914 O\n0.744891 0.392017 0.589484 O\n0.683826 0.796755 0.466579 O\n0.832216 0.756796 0.962165 O\n0.107458 0.321331 0.426542 O\n0.991682 0.958841 0.782086 O\n0.892542 0.678669 0.573457 O\n0.436201 0.128005 0.781908 O\n0.563799 0.871995 0.218092 O\n",
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"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy": -231.49747145,
"energy_per_atom": -7.2342959828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.19747145,
"band_gap": 1.3101,
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"is_magnetic": false,
"total_magnetization": 0.0002908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.314000Z",
"spacegroup": 2
},
{
"id": "mp-1208607",
"created_at": "2022-09-04T14:46:22.106921Z",
"structure_string": "U2 As1 S2\n1.0\n8.190380 0.000000 0.000000\n0.000000 8.190380 0.000000\n0.000000 0.000000 29.033037\nU As S\n2 1 2\ndirect\n0.000000 0.000000 0.286392 U\n0.000000 0.000000 0.713608 U\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.634236 S\n0.000000 0.000000 0.365764 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"As",
"S"
],
"chemical_system": "As-S-U",
"density": 0.5244461535263802,
"density_atomic": 0.002567257512222678,
"volume": 1947.6036105435733,
"volume_molar": 234.57486174755235,
"formula_full": "U2 As1 S2",
"formula_reduced": "U2AsS2",
"formula_anonymous": "AB2C2",
"energy": -23.88884887,
"energy_per_atom": -4.777769774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.88284887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0444289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.372000Z",
"spacegroup": 123
}
]
}