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{
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"results": [
{
"id": "mp-1191291",
"created_at": "2022-09-04T14:41:05.830153Z",
"structure_string": "Hg4 S2 Br8 N4 O6\n1.0\n7.289171 0.000000 0.000000\n0.000000 10.390601 0.000000\n0.000000 1.302102 11.235537\nHg S Br N O\n4 2 8 4 6\ndirect\n0.250000 0.577778 0.492103 Hg\n0.750000 0.422222 0.507897 Hg\n0.250000 0.159071 0.520604 Hg\n0.750000 0.840929 0.479396 Hg\n0.250000 0.707349 0.080903 S\n0.750000 0.292651 0.919097 S\n0.250000 0.410615 0.664458 Br\n0.750000 0.589385 0.335542 Br\n0.250000 0.322036 0.341930 Br\n0.750000 0.677964 0.658070 Br\n0.250000 0.778718 0.355440 Br\n0.750000 0.221282 0.644560 Br\n0.250000 0.980814 0.681281 Br\n0.750000 0.019186 0.318719 Br\n0.250000 0.634001 0.831922 N\n0.750000 0.365999 0.168078 N\n0.250000 0.149965 0.056535 N\n0.750000 0.850035 0.943465 N\n0.079266 0.637776 0.096796 O\n0.579266 0.362224 0.903204 O\n0.920734 0.362224 0.903204 O\n0.420734 0.637776 0.096796 O\n0.250000 0.844971 0.046100 O\n0.750000 0.155029 0.953900 O\n",
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"formula_full": "Hg4 S2 Br8 N4 O6",
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"formula_anonymous": "AB2C2D3E4",
"energy": -86.60808874,
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},
{
"id": "mp-556454",
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"structure_string": "Si16 O32\n1.0\n8.452575 -10.193901 0.000000\n8.452575 10.193901 0.000000\n0.000000 0.000000 5.202958\nSi O\n16 32\ndirect\n0.260145 0.107822 0.466781 Si\n0.739855 0.892178 0.466781 Si\n0.500666 0.877568 0.468660 Si\n0.628821 0.186508 0.971513 Si\n0.186508 0.628821 0.028487 Si\n0.213138 0.971043 0.965576 Si\n0.971043 0.213138 0.034424 Si\n0.028957 0.786862 0.034424 Si\n0.371179 0.813492 0.971513 Si\n0.813492 0.371179 0.028487 Si\n0.499334 0.122432 0.468660 Si\n0.877568 0.500666 0.531340 Si\n0.122432 0.499334 0.531340 Si\n0.892178 0.739855 0.533219 Si\n0.107822 0.260145 0.533219 Si\n0.786862 0.028957 0.965576 Si\n0.790919 0.790919 0.500000 O\n0.939194 0.768452 0.818323 O\n0.299067 0.700933 0.000000 O\n0.457836 0.829433 0.194747 O\n0.768452 0.939194 0.181677 O\n0.021077 0.216375 0.319480 O\n0.383313 0.143135 0.503703 O\n0.899489 0.100511 0.000000 O\n0.097088 0.697395 0.003904 O\n0.216375 0.021077 0.680520 O\n0.231548 0.060806 0.181677 O\n0.700933 0.299067 0.000000 O\n0.427920 0.819752 0.694801 O\n0.209081 0.209081 0.500000 O\n0.060806 0.231548 0.818323 O\n0.542164 0.170567 0.194747 O\n0.616687 0.856865 0.503703 O\n0.978923 0.783625 0.319480 O\n0.180248 0.572080 0.305199 O\n0.302605 0.902912 0.996096 O\n0.783625 0.978923 0.680520 O\n0.902912 0.302605 0.003904 O\n0.697395 0.097088 0.996096 O\n0.500000 0.000000 0.477620 O\n0.143135 0.383313 0.496297 O\n0.829433 0.457836 0.805253 O\n0.819752 0.427920 0.305199 O\n0.100511 0.899489 0.000000 O\n0.856865 0.616687 0.496297 O\n0.572080 0.180248 0.694801 O\n0.170567 0.542164 0.805253 O\n0.000000 0.500000 0.522380 O\n",
"nsites": 48,
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"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.780411233043766,
"density_atomic": 0.05353421972019301,
"volume": 896.6227629893798,
"volume_molar": 11.249142681962839,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -401.56783815,
"energy_per_atom": -8.365996628125,
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"band_gap": 5.5651,
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"updated_at": "2021-11-28T01:35:15.946000Z",
"spacegroup": 21
},
{
"id": "mp-13227",
"created_at": "2022-09-04T14:41:04.450835Z",
"structure_string": "Yb2 Mg4 Cu18\n1.0\n2.488901 -4.310902 0.000000\n2.488901 4.310902 0.000000\n0.000000 0.000000 16.191502\nYb Mg Cu\n2 4 18\ndirect\n0.666667 0.333333 0.250000 Yb\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.467263 Mg\n0.333333 0.666667 0.967263 Mg\n0.666667 0.333333 0.032737 Mg\n0.333333 0.666667 0.532737 Mg\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.168153 0.831847 0.376415 Cu\n0.168153 0.336305 0.376415 Cu\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.168153 0.336305 0.123585 Cu\n0.831847 0.168153 0.623585 Cu\n0.336305 0.168153 0.623585 Cu\n0.663695 0.831847 0.123585 Cu\n0.168153 0.831847 0.123585 Cu\n0.831847 0.663695 0.876415 Cu\n0.831847 0.168153 0.876415 Cu\n0.831847 0.663695 0.623585 Cu\n0.336305 0.168153 0.876415 Cu\n0.663695 0.831847 0.376415 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Yb",
"density": 7.5852193655916915,
"density_atomic": 0.06907459319856775,
"volume": 347.4504718545,
"volume_molar": 8.718315202650906,
"formula_full": "Yb2 Mg4 Cu18",
"formula_reduced": "YbMg2Cu9",
"formula_anonymous": "AB2C9",
"energy": -87.81545239,
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"updated_at": "2021-11-28T01:35:07.860000Z",
"spacegroup": 194
},
{
"id": "mp-30820",
"created_at": "2022-09-04T14:41:05.907199Z",
"structure_string": "Li2 Al1 Rh1\n1.0\n0.000000 3.004470 3.004470\n3.004470 0.000000 3.004470\n3.004470 3.004470 0.000000\nLi Al Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Al",
"Rh"
],
"chemical_system": "Al-Li-Rh",
"density": 4.4012988132347735,
"density_atomic": 0.07374394722920657,
"volume": 54.24173983482925,
"volume_molar": 8.166284808816021,
"formula_full": "Li2 Al1 Rh1",
"formula_reduced": "Li2AlRh",
"formula_anonymous": "ABC2",
"energy": -16.89079915,
"energy_per_atom": -4.2226997875,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.361000Z",
"spacegroup": 216
},
{
"id": "mp-5928",
"created_at": "2022-09-04T14:41:05.594973Z",
"structure_string": "Al2 Cd1 S4\n1.0\n-2.819748 2.819748 5.127764\n2.819748 -2.819748 5.127764\n2.819748 2.819748 -5.127764\nAl Cd S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cd\n0.101664 0.646377 0.016321 S\n0.630056 0.085343 0.983679 S\n0.353623 0.369944 0.455287 S\n0.914657 0.898336 0.544713 S\n",
"nsites": 7,
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"elements": [
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"Cd",
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],
"chemical_system": "Al-Cd-S",
"density": 3.0000152210401643,
"density_atomic": 0.04292293642618353,
"volume": 163.08297108326244,
"volume_molar": 14.030122963177371,
"formula_full": "Al2 Cd1 S4",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
"energy": -33.74516239,
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"total_magnetization": 2.61e-05,
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"updated_at": "2021-11-28T01:35:15.183000Z",
"spacegroup": 82
},
{
"id": "mp-573282",
"created_at": "2022-09-04T14:41:05.846140Z",
"structure_string": "La8 Ni88 C12\n1.0\n9.426958 0.021570 0.000000\n-2.555737 9.073931 0.000000\n0.000000 0.000000 14.702403\nLa Ni C\n8 88 12\ndirect\n0.313300 0.186700 0.750000 La\n0.792947 0.207053 0.971551 La\n0.207053 0.792947 0.028449 La\n0.686700 0.813300 0.250000 La\n0.813300 0.686700 0.750000 La\n0.292947 0.707053 0.528449 La\n0.707053 0.292947 0.471551 La\n0.186700 0.313300 0.250000 La\n0.362370 0.288700 0.072004 Ni\n0.570582 0.069922 0.317741 Ni\n0.253254 0.100546 0.950876 Ni\n0.090187 0.468171 0.951962 Ni\n0.211300 0.137630 0.427996 Ni\n0.822060 0.395460 0.656358 Ni\n0.899454 0.746746 0.950876 Ni\n0.769711 0.007435 0.421651 Ni\n0.840171 0.159829 0.287970 Ni\n0.938686 0.061314 0.156105 Ni\n0.322060 0.895460 0.843642 Ni\n0.531829 0.909813 0.951962 Ni\n0.545280 0.796861 0.799815 Ni\n0.677940 0.104540 0.156358 Ni\n0.862370 0.788700 0.427996 Ni\n0.569922 0.070582 0.817741 Ni\n0.446615 0.295508 0.368944 Ni\n0.788700 0.862370 0.572004 Ni\n0.295508 0.446615 0.631056 Ni\n0.142963 0.857037 0.411799 Ni\n0.007435 0.769711 0.578349 Ni\n0.045280 0.296861 0.700185 Ni\n0.246746 0.399454 0.450876 Ni\n0.061314 0.938686 0.843895 Ni\n0.031829 0.409813 0.548038 Ni\n0.069922 0.570582 0.682259 Ni\n0.203139 0.454720 0.799815 Ni\n0.659829 0.340171 0.787970 Ni\n0.677945 0.322055 0.265475 Ni\n0.177940 0.604540 0.343642 Ni\n0.502926 0.497074 0.176172 Ni\n0.000000 0.000000 0.000000 Ni\n0.159829 0.840171 0.712030 Ni\n0.070582 0.569922 0.182259 Ni\n0.230289 0.992565 0.578349 Ni\n0.053385 0.204492 0.868944 Ni\n0.438686 0.561314 0.343895 Ni\n0.604540 0.177940 0.656358 Ni\n0.399454 0.246746 0.549124 Ni\n0.590187 0.968171 0.548038 Ni\n0.269711 0.507435 0.078349 Ni\n0.497074 0.502926 0.823828 Ni\n0.930078 0.429418 0.317741 Ni\n0.642963 0.357037 0.088201 Ni\n0.357037 0.642963 0.911799 Ni\n0.561314 0.438686 0.656105 Ni\n0.177945 0.822055 0.234525 Ni\n0.946615 0.795508 0.131056 Ni\n0.600546 0.753254 0.450876 Ni\n0.704492 0.553385 0.368944 Ni\n0.553385 0.704492 0.631056 Ni\n0.454720 0.203139 0.200185 Ni\n0.753254 0.600546 0.549124 Ni\n0.395460 0.822060 0.343642 Ni\n0.992565 0.230289 0.421651 Ni\n0.909813 0.531829 0.048038 Ni\n0.104540 0.677940 0.843642 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.822055 0.177945 0.765475 Ni\n0.796861 0.545280 0.200185 Ni\n0.895460 0.322060 0.156358 Ni\n0.968171 0.590187 0.451962 Ni\n0.409813 0.031829 0.451962 Ni\n0.492565 0.730289 0.078349 Ni\n0.507435 0.269711 0.921651 Ni\n0.730289 0.492565 0.921651 Ni\n0.204492 0.053385 0.131056 Ni\n0.429418 0.930078 0.682259 Ni\n0.340171 0.659829 0.212030 Ni\n0.288700 0.362370 0.927996 Ni\n0.746746 0.899454 0.049124 Ni\n0.711300 0.637630 0.072004 Ni\n0.296861 0.045280 0.299815 Ni\n0.929418 0.430078 0.817741 Ni\n0.954720 0.703139 0.299815 Ni\n0.322055 0.677945 0.734525 Ni\n0.430078 0.929418 0.182259 Ni\n0.637630 0.711300 0.927996 Ni\n0.857037 0.142963 0.588201 Ni\n0.000000 0.000000 0.500000 Ni\n0.002926 0.997074 0.323828 Ni\n0.100546 0.253254 0.049124 Ni\n0.137630 0.211300 0.572004 Ni\n0.468171 0.090187 0.048038 Ni\n0.795508 0.946615 0.868944 Ni\n0.703139 0.954720 0.700185 Ni\n0.997074 0.002926 0.676172 Ni\n0.053032 0.946968 0.208810 C\n0.942122 0.566416 0.916748 C\n0.553032 0.446968 0.291190 C\n0.066416 0.442122 0.416748 C\n0.433584 0.057878 0.916748 C\n0.057878 0.433584 0.083252 C\n0.442122 0.066416 0.583252 C\n0.446968 0.553032 0.708810 C\n0.946968 0.053032 0.791190 C\n0.566416 0.942122 0.083252 C\n0.933584 0.557878 0.583252 C\n0.557878 0.933584 0.416748 C\n",
"nsites": 108,
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"elements": [
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"Ni",
"C"
],
"chemical_system": "C-La-Ni",
"density": 8.471794923224525,
"density_atomic": 0.08582001589690279,
"volume": 1258.4476811300344,
"volume_molar": 7.017175069315429,
"formula_full": "La8 Ni88 C12",
"formula_reduced": "La2Ni22C3",
"formula_anonymous": "A2B3C22",
"energy": -671.2463987,
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"updated_at": "2021-11-28T01:35:09.492000Z",
"spacegroup": 64
},
{
"id": "mp-556481",
"created_at": "2022-09-04T14:41:05.610487Z",
"structure_string": "Sr2 U2 Se4 O16\n1.0\n5.799096 0.004682 -0.391754\n-2.420013 6.207336 -1.751872\n-0.035968 -0.021135 11.472999\nSr U Se O\n2 2 4 16\ndirect\n0.331926 0.751265 0.562548 Sr\n0.668074 0.248735 0.437452 Sr\n0.168932 0.262656 0.163204 U\n0.831068 0.737344 0.836796 U\n0.698667 0.191090 0.877671 Se\n0.727517 0.691766 0.341689 Se\n0.301333 0.808910 0.122329 Se\n0.272483 0.308234 0.658311 Se\n0.093159 0.865112 0.029692 O\n0.119413 0.583412 0.157659 O\n0.562771 0.665312 0.910952 O\n0.437229 0.334688 0.089048 O\n0.919836 0.622052 0.426845 O\n0.681453 0.979965 0.752736 O\n0.095685 0.810049 0.757047 O\n0.674444 0.894047 0.442532 O\n0.904315 0.189951 0.242953 O\n0.906841 0.134888 0.970308 O\n0.080164 0.377948 0.573155 O\n0.318547 0.020035 0.247264 O\n0.325556 0.105953 0.557468 O\n0.559654 0.521324 0.658588 O\n0.440346 0.478676 0.341412 O\n0.880587 0.416588 0.842341 O\n",
"nsites": 24,
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"elements": [
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"U",
"Se",
"O"
],
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"density": 4.920173874016771,
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"volume": 412.80089784973234,
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"formula_full": "Sr2 U2 Se4 O16",
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"energy": -179.10473341,
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"spacegroup": 2
},
{
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