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{
"id": "mp-1044577",
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"structure_string": "Ba1 Zn1 Ni4 O8\n1.0\n2.644676 -4.580714 0.000000\n2.644676 4.580714 0.000000\n0.000000 0.000000 7.327271\nBa Zn Ni O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.746946 Ni\n0.666667 0.333333 0.746946 Ni\n0.333333 0.666667 0.253054 Ni\n0.666667 0.333333 0.253054 Ni\n0.319143 0.319143 0.676382 O\n0.680857 0.000000 0.676382 O\n0.000000 0.680857 0.676382 O\n0.680857 0.680857 0.323618 O\n0.000000 0.319143 0.323618 O\n0.319143 0.000000 0.323618 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"structure_string": "Mn4 Se4 O12\n1.0\n5.208064 0.000000 0.000003\n0.000000 6.187389 0.000000\n0.000004 0.000000 8.016771\nMn Se O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000001 0.000000 Mn\n0.000000 0.500002 0.500000 Mn\n0.982500 0.026796 0.250000 Se\n0.482500 0.473204 0.750000 Se\n0.517500 0.526796 0.250000 Se\n0.017500 0.973203 0.750000 Se\n0.311738 0.077999 0.249997 O\n0.811738 0.422000 0.749997 O\n0.188262 0.577999 0.250003 O\n0.688262 0.922000 0.750003 O\n0.865271 0.181256 0.417000 O\n0.365263 0.318751 0.583000 O\n0.634729 0.681257 0.083000 O\n0.134737 0.818751 0.917000 O\n0.134729 0.818743 0.583000 O\n0.634737 0.681249 0.417000 O\n0.365271 0.318743 0.917000 O\n0.865263 0.181249 0.083000 O\n",
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"formula_full": "Mn4 Se4 O12",
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{
"id": "mp-774823",
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"structure_string": "Ti4 Mn4 P8 O32\n1.0\n0.030866 -0.000021 5.017476\n10.105883 6.047255 0.067929\n-10.106161 6.047719 -0.067974\nTi Mn P O\n4 4 8 32\ndirect\n0.469577 0.485399 0.264564 Ti\n0.469580 0.985404 0.764574 Ti\n0.530420 0.514600 0.735433 Ti\n0.530423 0.014594 0.235426 Ti\n0.968611 0.761072 0.488934 Mn\n0.031325 0.238932 0.511065 Mn\n0.968735 0.261101 0.988957 Mn\n0.031347 0.738911 0.011068 Mn\n0.446624 0.172499 0.077416 P\n0.446574 0.672500 0.577425 P\n0.553412 0.827500 0.922579 P\n0.553401 0.327498 0.422576 P\n0.889070 0.571677 0.178362 P\n0.889073 0.071682 0.678378 P\n0.110927 0.428325 0.821630 P\n0.110914 0.928317 0.321629 P\n0.642208 0.401524 0.348519 O\n0.642223 0.901527 0.848526 O\n0.357775 0.598473 0.651481 O\n0.357823 0.098474 0.151472 O\n0.745807 0.176037 0.073852 O\n0.745764 0.676027 0.573871 O\n0.254226 0.823977 0.926132 O\n0.254214 0.323969 0.426131 O\n0.185625 0.548709 0.201242 O\n0.185630 0.048719 0.701260 O\n0.814366 0.451286 0.798754 O\n0.814352 0.951277 0.298747 O\n0.135906 0.354331 0.895555 O\n0.135869 0.854314 0.395549 O\n0.864116 0.645674 0.104437 O\n0.864123 0.145684 0.604455 O\n0.310868 0.106928 0.939702 O\n0.310844 0.606925 0.439700 O\n0.310909 0.310234 0.142994 O\n0.310878 0.810234 0.643000 O\n0.689106 0.689762 0.857006 O\n0.689102 0.189763 0.357004 O\n0.689147 0.893068 0.060303 O\n0.689137 0.393070 0.560297 O\n0.735316 0.633369 0.310714 O\n0.735320 0.133378 0.810729 O\n0.735342 0.439301 0.116649 O\n0.735346 0.939304 0.616663 O\n0.264675 0.366631 0.689277 O\n0.264674 0.866623 0.189277 O\n0.264661 0.560702 0.883345 O\n0.264632 0.060695 0.383339 O\n",
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{
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"created_at": "2022-09-04T14:43:50.135219Z",
"structure_string": "Na4 Ca2 C4 O12\n1.0\n2.610945 -4.522289 0.000000\n2.610945 4.522289 0.000000\n0.000000 0.000000 11.538080\nNa Ca C O\n4 2 4 12\ndirect\n0.666667 0.333333 0.692662 Na\n0.333333 0.666667 0.192662 Na\n0.666667 0.333333 0.361959 Na\n0.333333 0.666667 0.861959 Na\n0.000000 0.000000 0.020996 Ca\n0.000000 0.000000 0.520996 Ca\n0.666667 0.333333 0.002856 C\n0.333333 0.666667 0.502856 C\n0.000000 0.000000 0.744798 C\n0.000000 0.000000 0.244798 C\n0.522672 0.045345 0.002403 O\n0.522672 0.477328 0.002403 O\n0.477328 0.954655 0.502403 O\n0.954655 0.477328 0.002403 O\n0.477328 0.522672 0.502403 O\n0.045345 0.522672 0.502403 O\n0.143419 0.286837 0.739840 O\n0.143419 0.856581 0.739840 O\n0.856581 0.713163 0.239840 O\n0.713163 0.856581 0.739840 O\n0.856581 0.143419 0.239840 O\n0.286837 0.143419 0.239840 O\n",
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{
"id": "mp-1517800",
"created_at": "2022-09-04T14:43:40.647997Z",
"structure_string": "K1 Pr1 Zn1 W1 O6\n1.0\n0.000000 -4.015272 -4.015272\n4.015272 0.000000 -4.015272\n4.015272 -4.015272 0.000000\nK Pr Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741615 0.258385 0.258385 O\n0.258385 0.741615 0.741615 O\n0.741615 0.258385 0.741615 O\n0.258385 0.741615 0.258385 O\n0.741615 0.741615 0.258385 O\n0.258385 0.258385 0.741615 O\n",
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"formula_full": "K1 Pr1 Zn1 W1 O6",
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{
"id": "mp-849749",
"created_at": "2022-09-04T14:43:22.831874Z",
"structure_string": "Li4 V4 P4 O16\n1.0\n2.468660 -4.275868 -0.000042\n2.468646 4.275773 0.000003\n2.468528 -1.425238 15.929510\nLi V P O\n4 4 4 16\ndirect\n0.995095 0.997549 0.007376 Li\n0.995093 0.497547 0.507378 Li\n0.429431 0.214718 0.355863 Li\n0.429428 0.714716 0.855865 Li\n0.874346 0.437175 0.688469 V\n0.550140 0.275069 0.174793 V\n0.874346 0.937175 0.188471 V\n0.550143 0.775068 0.674788 V\n0.289456 0.644725 0.065808 P\n0.289461 0.144728 0.565802 P\n0.135006 0.567504 0.297477 P\n0.135009 0.067504 0.797471 P\n0.352175 0.176088 0.471767 O\n0.352173 0.676085 0.971772 O\n0.072335 0.536164 0.391482 O\n0.072341 0.036167 0.891477 O\n0.181453 0.890546 0.263206 O\n0.181456 0.390547 0.763199 O\n0.578230 0.921354 0.100058 O\n0.578232 0.421357 0.600052 O\n0.243067 0.321709 0.100058 O\n0.243073 0.821713 0.600052 O\n0.445873 0.555343 0.263203 O\n0.445877 0.055344 0.763196 O\n0.846250 0.290911 0.263202 O\n0.846252 0.790911 0.763196 O\n0.978594 0.656875 0.100057 O\n0.978598 0.156874 0.600051 O\n",
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{
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"structure_string": "Bi4 B4 O12\n1.0\n5.111149 0.000000 0.000000\n0.000000 6.651645 0.000000\n0.000000 2.845082 7.968308\nBi B O\n4 4 12\ndirect\n0.735535 0.744602 0.377716 Bi\n0.235535 0.255398 0.122284 Bi\n0.264465 0.255398 0.622284 Bi\n0.764465 0.744602 0.877716 Bi\n0.756071 0.217037 0.386491 B\n0.256071 0.782963 0.113509 B\n0.243929 0.782963 0.613509 B\n0.743929 0.217037 0.886491 B\n0.474844 0.241347 0.863049 O\n0.974844 0.758653 0.636951 O\n0.525156 0.758653 0.136951 O\n0.025156 0.241347 0.363049 O\n0.886714 0.081440 0.825670 O\n0.386714 0.918560 0.674330 O\n0.113286 0.918560 0.174330 O\n0.613286 0.081440 0.325670 O\n0.867528 0.340413 0.967272 O\n0.367528 0.659587 0.532728 O\n0.132472 0.659587 0.032728 O\n0.632472 0.340413 0.467272 O\n",
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{
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"structure_string": "Ti1 H12 N3 F7\n1.0\n7.000012 0.000000 0.000000\n-2.774281 6.583683 0.000000\n-3.396375 -1.840538 6.019907\nTi H N F\n1 12 3 7\ndirect\n0.856746 0.497080 0.899043 Ti\n0.267339 0.951424 0.263608 H\n0.325091 0.387393 0.164224 H\n0.894710 0.960703 0.931002 H\n0.678197 0.737235 0.149577 H\n0.544109 0.860584 0.434325 H\n0.843608 0.968257 0.504860 H\n0.671398 0.700625 0.451378 H\n0.396103 0.179825 0.643727 H\n0.087844 0.274319 0.792083 H\n0.865858 0.049501 0.949730 H\n0.572669 0.849050 0.766723 H\n0.328475 0.996720 0.202433 H\n0.572544 0.796043 0.171230 N\n0.666077 0.836263 0.406188 N\n0.580772 0.276394 0.741998 N\n0.892474 0.684307 0.734690 F\n0.080954 0.199786 0.667778 F\n0.483511 0.403727 0.276927 F\n0.426221 0.741257 0.639045 F\n0.095013 0.389397 0.973141 F\n0.862703 0.647013 0.127208 F\n0.665062 0.005805 0.149252 F\n",
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{
"id": "mp-753362",
"created_at": "2022-09-04T14:43:50.117241Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.179902 0.069830 0.000021\n-0.313130 10.351765 0.000007\n0.000027 0.000006 6.687803\nLi Fe Si O\n4 4 4 16\ndirect\n0.305660 0.347155 0.500022 Li\n0.305679 0.847141 0.500027 Li\n0.694342 0.152844 0.000022 Li\n0.694329 0.652855 0.000027 Li\n0.315434 0.842323 0.000010 Fe\n0.684561 0.657678 0.500003 Fe\n0.315465 0.342331 0.000046 Fe\n0.684523 0.157677 0.500038 Fe\n0.180030 0.090061 0.249999 Si\n0.180051 0.590058 0.249994 Si\n0.819968 0.409942 0.750003 Si\n0.819951 0.909941 0.749994 Si\n0.131674 0.382537 0.762623 O\n0.131668 0.882563 0.762599 O\n0.234780 0.434113 0.237360 O\n0.234773 0.934123 0.237351 O\n0.765220 0.065887 0.737356 O\n0.765227 0.565879 0.737344 O\n0.868323 0.117461 0.262622 O\n0.868336 0.617435 0.262599 O\n0.322665 0.151218 0.449273 O\n0.322659 0.651212 0.449271 O\n0.302514 0.161294 0.050715 O\n0.302525 0.661287 0.050715 O\n0.697488 0.338706 0.550720 O\n0.697478 0.838712 0.550714 O\n0.677336 0.348782 0.949278 O\n0.677338 0.848787 0.949272 O\n",
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{
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"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.456591 -0.172156 -0.088258\n-0.009961 10.427266 1.531990\n-0.380726 -0.162471 11.309258\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.199412 0.392663 0.296244 Mg\n0.964399 0.602943 0.179221 Au\n0.031697 0.971294 0.983369 Au\n0.012563 0.402044 0.828289 Au\n0.969040 0.040561 0.482543 Au\n0.759858 0.887209 0.258736 Se\n0.205979 0.690587 0.912453 Se\n0.842138 0.227942 0.086440 Se\n0.286397 0.134057 0.736327 Se\n0.311146 0.494943 0.679044 Cl\n0.697278 0.495015 0.342126 Cl\n0.306887 0.220009 0.450770 Cl\n0.648045 0.868057 0.527177 Cl\n0.704835 0.936566 0.102627 O\n0.723962 0.319231 0.953732 O\n0.085091 0.814178 0.274578 O\n0.135491 0.138038 0.044719 O\n0.091957 0.327441 0.151078 O\n0.924631 0.801738 0.917971 O\n0.307215 0.651050 0.061492 O\n0.990649 0.227052 0.768320 O\n0.867883 0.044255 0.305721 O\n0.929002 0.570912 0.886794 O\n0.356640 0.025888 0.863077 O\n0.050585 0.028828 0.663105 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Au-Cl-Mg-O-Se",
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"density_atomic": 0.04749405617654945,
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"volume_molar": 12.679777733899842,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -109.93170816,
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"updated_at": "2021-11-28T01:36:15.024000Z",
"spacegroup": 1
},
{
"id": "mp-1031499",
"created_at": "2022-09-04T14:43:39.108469Z",
"structure_string": "Sr1 Mg6 Sn1 O8\n1.0\n9.075719 -0.000000 0.000000\n-0.000000 4.626067 0.000000\n0.000000 0.000000 4.626067\nSr Mg Sn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.273354 -0.000000 0.500000 Mg\n0.726646 0.000000 0.500000 Mg\n0.273354 0.500000 0.000000 Mg\n0.726646 0.500000 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Sn\n0.276664 -0.000000 0.000000 O\n0.723336 0.000000 -0.000000 O\n0.275178 0.500000 0.500000 O\n0.724822 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Sr",
"density": 4.105119994419725,
"density_atomic": 0.08237873238196071,
"volume": 194.2248871445815,
"volume_molar": 7.310310059248652,
"formula_full": "Sr1 Mg6 Sn1 O8",
"formula_reduced": "SrMg6SnO8",
"formula_anonymous": "ABC6D8",
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"formation_energy": null,
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"energy_uncorrected": -90.8635721,
"band_gap": 1.3009000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.478000Z",
"spacegroup": 123
},
{
"id": "mp-570117",
"created_at": "2022-09-04T14:43:50.156078Z",
"structure_string": "Er1 Tl1 Se2\n1.0\n7.895557 -2.080038 0.000000\n7.895557 2.080038 0.000000\n7.347583 0.000000 3.560814\nEr Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Tl\n0.733651 0.733651 0.733651 Se\n0.266349 0.266349 0.266349 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Se"
],
"chemical_system": "Er-Se-Tl",
"density": 7.518528156277015,
"density_atomic": 0.034200043984075494,
"volume": 116.95891390848834,
"volume_molar": 17.608576067340962,
"formula_full": "Er1 Tl1 Se2",
"formula_reduced": "ErTlSe2",
"formula_anonymous": "ABC2",
"energy": -20.35890292,
"energy_per_atom": -5.08972573,
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"updated_at": "2021-11-28T01:36:25.209000Z",
"spacegroup": 166
}
]
}