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{
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"results": [
{
"id": "mp-1191290",
"created_at": "2022-09-04T14:42:03.375176Z",
"structure_string": "Hg4 S2 N4 Cl8 O6\n1.0\n6.705939 0.000000 0.000000\n0.000000 10.401524 0.000000\n0.000000 1.960228 10.790353\nHg S N Cl O\n4 2 4 8 6\ndirect\n0.250000 0.601321 0.510551 Hg\n0.750000 0.398679 0.489449 Hg\n0.250000 0.142653 0.523081 Hg\n0.750000 0.857347 0.476919 Hg\n0.250000 0.701046 0.078253 S\n0.750000 0.298954 0.921747 S\n0.250000 0.641211 0.816485 N\n0.750000 0.358789 0.183515 N\n0.250000 0.149003 0.070577 N\n0.750000 0.850997 0.929423 N\n0.250000 0.413244 0.656673 Cl\n0.750000 0.586756 0.343327 Cl\n0.250000 0.301700 0.346479 Cl\n0.750000 0.698300 0.653521 Cl\n0.250000 0.791230 0.366375 Cl\n0.750000 0.208770 0.633625 Cl\n0.250000 0.979107 0.694280 Cl\n0.750000 0.020893 0.305720 Cl\n0.064750 0.630953 0.092708 O\n0.564750 0.369047 0.907292 O\n0.935250 0.369047 0.907292 O\n0.435250 0.630953 0.092708 O\n0.250000 0.840935 0.051537 O\n0.750000 0.159065 0.948463 O\n",
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"density_atomic": 0.0318873930528774,
"volume": 752.6485454675427,
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"formula_full": "Hg4 S2 N4 Cl8 O6",
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"energy": -90.54563838,
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},
{
"id": "mp-585279",
"created_at": "2022-09-04T14:43:34.025557Z",
"structure_string": "Li16 Mn16 P16 O64\n1.0\n5.044722 8.906197 0.000000\n-5.044722 8.906197 0.000000\n0.000000 6.257058 16.572768\nLi Mn P O\n16 16 16 64\ndirect\n0.258211 0.182036 0.936167 Li\n0.123068 0.758208 0.437385 Li\n0.258010 0.683493 0.936062 Li\n0.493619 0.880681 0.686317 Li\n0.441360 0.375207 0.684947 Li\n0.622975 0.759521 0.437004 Li\n0.368959 0.939994 0.186932 Li\n0.375207 0.441360 0.184947 Li\n0.758208 0.123068 0.937385 Li\n0.993441 0.873040 0.686955 Li\n0.759521 0.622975 0.937004 Li\n0.939994 0.368959 0.686932 Li\n0.683493 0.258010 0.436062 Li\n0.873040 0.993441 0.186955 Li\n0.880681 0.493619 0.186317 Li\n0.182036 0.258211 0.436167 Li\n0.124610 0.504051 0.811915 Mn\n0.129733 0.003776 0.812556 Mn\n0.003776 0.129733 0.312556 Mn\n0.741804 0.815482 0.062522 Mn\n0.630661 0.058736 0.812775 Mn\n0.625769 0.557818 0.813610 Mn\n0.242969 0.875263 0.061607 Mn\n0.875263 0.242969 0.561607 Mn\n0.377439 0.239391 0.561521 Mn\n0.504051 0.124610 0.311915 Mn\n0.815482 0.741804 0.562522 Mn\n0.557818 0.625769 0.313610 Mn\n0.315263 0.741039 0.562116 Mn\n0.741039 0.315263 0.062116 Mn\n0.239391 0.377439 0.061521 Mn\n0.058736 0.630661 0.312775 Mn\n0.064582 0.684979 0.122807 P\n0.684979 0.064582 0.622807 P\n0.628057 0.565597 0.624638 P\n0.315342 0.935213 0.374959 P\n0.183253 0.062555 0.623418 P\n0.816614 0.937758 0.375080 P\n0.438200 0.872309 0.873478 P\n0.062555 0.183253 0.123418 P\n0.371596 0.434456 0.373483 P\n0.127130 0.562224 0.624610 P\n0.872309 0.438200 0.373478 P\n0.937758 0.816614 0.875080 P\n0.434456 0.371596 0.873483 P\n0.562224 0.127130 0.124610 P\n0.935213 0.315342 0.874959 P\n0.565597 0.628057 0.124638 P\n0.110493 0.173766 0.548305 O\n0.870219 0.915518 0.796726 O\n0.350332 0.039534 0.610831 O\n0.173085 0.612567 0.047074 O\n0.953383 0.651593 0.891262 O\n0.669820 0.167073 0.047716 O\n0.270545 0.400498 0.637457 O\n0.669195 0.670046 0.046235 O\n0.323765 0.328316 0.947022 O\n0.831157 0.324182 0.445707 O\n0.612567 0.173085 0.547074 O\n0.411576 0.365240 0.297543 O\n0.900630 0.822199 0.446128 O\n0.137902 0.080511 0.199066 O\n0.040475 0.852367 0.110394 O\n0.324182 0.831157 0.945707 O\n0.173766 0.110493 0.048305 O\n0.365240 0.411576 0.797543 O\n0.600424 0.233279 0.864247 O\n0.915518 0.870219 0.296726 O\n0.805050 0.099695 0.364162 O\n0.149690 0.952356 0.391681 O\n0.402340 0.768785 0.138272 O\n0.581785 0.145632 0.696526 O\n0.687311 0.905862 0.637505 O\n0.821540 0.399914 0.946153 O\n0.145632 0.581785 0.196526 O\n0.651593 0.953383 0.391262 O\n0.080511 0.137902 0.699066 O\n0.511062 0.443666 0.384802 O\n0.413370 0.864148 0.297627 O\n0.585737 0.647522 0.695902 O\n0.039534 0.350332 0.110831 O\n0.328316 0.323765 0.447022 O\n0.916685 0.370586 0.296211 O\n0.450579 0.008736 0.886206 O\n0.304325 0.097261 0.363176 O\n0.822199 0.900630 0.946128 O\n0.370586 0.916685 0.796211 O\n0.602022 0.730888 0.864312 O\n0.647522 0.585737 0.195902 O\n0.490971 0.548024 0.617092 O\n0.991839 0.543256 0.615846 O\n0.399914 0.821540 0.446153 O\n0.543256 0.991839 0.115846 O\n0.548024 0.490971 0.117092 O\n0.670046 0.669195 0.546235 O\n0.903623 0.186418 0.137084 O\n0.400498 0.270545 0.137457 O\n0.864148 0.413370 0.797627 O\n0.730888 0.602022 0.364312 O\n0.905862 0.687311 0.137505 O\n0.082642 0.639255 0.698326 O\n0.233279 0.600424 0.364247 O\n0.639255 0.082642 0.198326 O\n0.008736 0.450579 0.386206 O\n0.186418 0.903623 0.637084 O\n0.097261 0.304325 0.863176 O\n0.099695 0.805050 0.864162 O\n0.768785 0.402340 0.638272 O\n0.167073 0.669820 0.547716 O\n0.952356 0.149690 0.891681 O\n0.852367 0.040475 0.610394 O\n0.443666 0.511062 0.884802 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.798337857365188,
"density_atomic": 0.07520789623350836,
"volume": 1489.205330943683,
"volume_molar": 8.007325110254682,
"formula_full": "Li16 Mn16 P16 O64",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -854.5756240000001,
"energy_per_atom": -7.6301395,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 2.7917,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.640000Z",
"spacegroup": 9
},
{
"id": "mp-1197244",
"created_at": "2022-09-04T14:46:17.468367Z",
"structure_string": "V6 Pb10 O24 F2\n1.0\n5.189930 -8.989223 0.000000\n5.189930 8.989223 0.000000\n0.000000 0.000000 7.317026\nV Pb O F\n6 10 24 2\ndirect\n0.025957 0.616243 0.750000 V\n0.383757 0.409714 0.750000 V\n0.590286 0.974043 0.750000 V\n0.974043 0.383757 0.250000 V\n0.616243 0.590286 0.250000 V\n0.409714 0.025957 0.250000 V\n0.666667 0.333333 0.507110 Pb\n0.333333 0.666667 0.007110 Pb\n0.333333 0.666667 0.492890 Pb\n0.666667 0.333333 0.992890 Pb\n0.224823 0.981366 0.750000 Pb\n0.018634 0.243457 0.750000 Pb\n0.756543 0.775177 0.750000 Pb\n0.775177 0.018634 0.250000 Pb\n0.981366 0.756543 0.250000 Pb\n0.243457 0.224823 0.250000 Pb\n0.833127 0.502855 0.750000 O\n0.497145 0.330272 0.750000 O\n0.669728 0.166873 0.750000 O\n0.166873 0.497145 0.250000 O\n0.502855 0.669728 0.250000 O\n0.330272 0.833127 0.250000 O\n0.115891 0.510340 0.750000 O\n0.489660 0.605551 0.750000 O\n0.394449 0.884109 0.750000 O\n0.884109 0.489660 0.250000 O\n0.510340 0.394449 0.250000 O\n0.605551 0.115891 0.250000 O\n0.089496 0.734904 0.561456 O\n0.265096 0.354591 0.561456 O\n0.645409 0.910504 0.561456 O\n0.910504 0.265096 0.061456 O\n0.734904 0.645409 0.061456 O\n0.354591 0.089496 0.061456 O\n0.910504 0.265096 0.438544 O\n0.734904 0.645409 0.438544 O\n0.354591 0.089496 0.438544 O\n0.089496 0.734904 0.938544 O\n0.265096 0.354591 0.938544 O\n0.645409 0.910504 0.938544 O\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 42,
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"elements": [
"V",
"Pb",
"O",
"F"
],
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"density": 6.809288041607715,
"density_atomic": 0.06151783485710969,
"volume": 682.7288394911059,
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"formula_full": "V6 Pb10 O24 F2",
"formula_reduced": "V3Pb5O12F",
"formula_anonymous": "AB3C5D12",
"energy": -303.1938883,
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"updated_at": "2021-11-28T01:37:32.275000Z",
"spacegroup": 176
},
{
"id": "mp-1226936",
"created_at": "2022-09-04T14:45:53.395638Z",
"structure_string": "Cd4 Mo1 W3 O16\n1.0\n5.965261 5.116674 0.000000\n-5.965261 5.116674 0.000000\n0.000000 0.202247 5.183234\nCd Mo W O\n4 1 3 16\ndirect\n0.595479 0.899656 0.498693 Cd\n0.100344 0.404521 0.501307 Cd\n0.403960 0.095988 0.001933 Cd\n0.904012 0.596040 0.998067 Cd\n0.589144 0.410856 0.500000 Mo\n0.413400 0.586600 0.000000 W\n0.913513 0.086487 0.000000 W\n0.085718 0.914282 0.500000 W\n0.435310 0.806753 0.861886 O\n0.935517 0.306236 0.862205 O\n0.693764 0.064483 0.137795 O\n0.193247 0.564690 0.138114 O\n0.564449 0.195344 0.636573 O\n0.063042 0.694100 0.636000 O\n0.305900 0.936958 0.364000 O\n0.804656 0.435551 0.363427 O\n0.148583 0.053174 0.801456 O\n0.648172 0.552811 0.798078 O\n0.447189 0.351828 0.201922 O\n0.946826 0.851417 0.198544 O\n0.850794 0.947561 0.698810 O\n0.350387 0.445844 0.703546 O\n0.554156 0.649613 0.296454 O\n0.052439 0.149206 0.301190 O\n",
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"elements": [
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],
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"spacegroup": 5
},
{
"id": "mp-571313",
"created_at": "2022-09-04T14:39:46.641441Z",
"structure_string": "Hf2 Se4 Cl24\n1.0\n0.000000 6.567402 11.296454\n6.161807 0.000000 11.296454\n6.161807 6.567402 0.000000\nHf Se Cl\n2 4 24\ndirect\n0.873720 0.873720 0.626280 Hf\n0.623720 0.623720 0.376280 Hf\n0.424840 0.986247 0.026300 Se\n0.223700 0.687387 0.825160 Se\n0.986247 0.424840 0.562613 Se\n0.687387 0.223700 0.263753 Se\n0.439581 0.464387 0.265871 Cl\n0.669318 0.584188 0.641730 Cl\n0.223783 0.329407 0.449962 Cl\n0.742605 0.355841 0.399363 Cl\n0.508480 0.895984 0.325762 Cl\n0.924238 0.980226 0.741520 Cl\n0.980226 0.924238 0.354016 Cl\n0.355841 0.742605 0.502192 Cl\n0.895984 0.508480 0.269774 Cl\n0.329407 0.223783 0.996848 Cl\n0.660351 0.103068 0.183688 Cl\n0.253152 0.800038 0.920593 Cl\n0.747808 0.850637 0.894159 Cl\n0.850637 0.747808 0.507395 Cl\n0.145236 0.608270 0.665812 Cl\n0.800038 0.253152 0.026217 Cl\n0.066312 0.197107 0.589649 Cl\n0.103068 0.660351 0.052893 Cl\n0.419840 0.984129 0.785613 Cl\n0.984129 0.419840 0.810419 Cl\n0.584188 0.669318 0.104764 Cl\n0.464387 0.439581 0.830160 Cl\n0.608270 0.145236 0.580682 Cl\n0.197107 0.066312 0.146932 Cl\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.7674033277762637,
"density_atomic": 0.03281311259490839,
"volume": 914.268645293196,
"volume_molar": 18.352848248033794,
"formula_full": "Hf2 Se4 Cl24",
"formula_reduced": "Hf(SeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -118.27281058,
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"updated_at": "2021-11-28T01:34:41.203000Z",
"spacegroup": 43
},
{
"id": "mp-759958",
"created_at": "2022-09-04T14:39:19.854504Z",
"structure_string": "As6 H18 C6 S18 F36\n1.0\n8.212893 0.000000 0.000000\n-2.874464 11.470055 0.000000\n-2.438719 -5.441548 13.977532\nAs H C S F\n6 18 6 18 36\ndirect\n0.000000 0.500000 0.000000 As\n0.352057 0.809717 0.690386 As\n0.000000 0.000000 0.000000 As\n0.340840 0.292397 0.647504 As\n0.659160 0.707603 0.352496 As\n0.647943 0.190283 0.309614 As\n0.997879 0.530768 0.260175 H\n0.141109 0.832675 0.169458 H\n0.333194 0.788044 0.903873 H\n0.352409 0.850761 0.432908 H\n0.066226 0.068873 0.400527 H\n0.259291 0.504448 0.499232 H\n0.254866 0.281367 0.240024 H\n0.375898 0.142708 0.834533 H\n0.615624 0.563120 0.939299 H\n0.384376 0.436880 0.060701 H\n0.624102 0.857292 0.165467 H\n0.745134 0.718633 0.759976 H\n0.740709 0.495552 0.500768 H\n0.933774 0.931127 0.599473 H\n0.647591 0.149239 0.567092 H\n0.666806 0.211956 0.096127 H\n0.858891 0.167325 0.830542 H\n0.002121 0.469232 0.739825 H\n0.185258 0.917017 0.333411 C\n0.163626 0.436327 0.333095 C\n0.477722 0.264995 0.996603 C\n0.522278 0.735005 0.003397 C\n0.836374 0.563673 0.666905 C\n0.814742 0.082983 0.666589 C\n0.061882 0.548371 0.353197 S\n0.259297 0.932123 0.449058 S\n0.408124 0.836577 0.999674 S\n0.230215 0.811706 0.243095 S\n0.146209 0.344792 0.218812 S\n0.061475 0.005231 0.308542 S\n0.344015 0.244708 0.890902 S\n0.274033 0.410180 0.425777 S\n0.498392 0.610965 0.902666 S\n0.501608 0.389035 0.097334 S\n0.725967 0.589820 0.574223 S\n0.655985 0.755292 0.109098 S\n0.938525 0.994769 0.691458 S\n0.853791 0.655208 0.781188 S\n0.769785 0.188294 0.756905 S\n0.591876 0.163423 0.000326 S\n0.740703 0.067877 0.550942 S\n0.938118 0.451629 0.646803 S\n0.134115 0.945924 0.927064 F\n0.063896 0.509997 0.895245 F\n0.042968 0.355570 0.978515 F\n0.144352 0.829520 0.666318 F\n0.077106 0.933830 0.082316 F\n0.281976 0.722442 0.762222 F\n0.425187 0.949391 0.792945 F\n0.275624 0.669121 0.587961 F\n0.187166 0.312207 0.716631 F\n0.423408 0.895724 0.619299 F\n0.166273 0.204419 0.543198 F\n0.218274 0.580434 0.068908 F\n0.341085 0.432032 0.627183 F\n0.558523 0.787288 0.713853 F\n0.340870 0.152866 0.668383 F\n0.171391 0.142121 0.063922 F\n0.507240 0.728891 0.422674 F\n0.514238 0.380573 0.751344 F\n0.485762 0.619427 0.248656 F\n0.492760 0.271109 0.577326 F\n0.828609 0.857879 0.936078 F\n0.659130 0.847134 0.331617 F\n0.441477 0.212712 0.286147 F\n0.658915 0.567968 0.372817 F\n0.781726 0.419566 0.931092 F\n0.833727 0.795581 0.456802 F\n0.576592 0.104276 0.380701 F\n0.812834 0.687793 0.283369 F\n0.724376 0.330879 0.412039 F\n0.574813 0.050609 0.207055 F\n0.718024 0.277558 0.237778 F\n0.922894 0.066170 0.917684 F\n0.855648 0.170480 0.333682 F\n0.957032 0.644430 0.021485 F\n0.936104 0.490003 0.104755 F\n0.865885 0.054076 0.072936 F\n",
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],
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"density": 2.271089727384659,
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"volume": 1316.7161438178812,
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"formula_full": "As6 H18 C6 S18 F36",
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"energy": -406.67338668,
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"elements": [
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"updated_at": "2021-11-28T01:37:45.924000Z",
"spacegroup": 56
},
{
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}
]
}