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{
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"results": [
{
"id": "mp-1217025",
"created_at": "2022-09-04T14:39:11.397108Z",
"structure_string": "Ti1 Al1 N2\n1.0\n4.981084 -1.461173 0.000000\n4.981084 1.461173 0.000000\n4.552457 0.000000 2.494265\nTi Al N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.256047 0.256047 0.256047 N\n0.743953 0.743953 0.743953 N\n",
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"density": 4.704415908878348,
"density_atomic": 0.11016963200279103,
"volume": 36.30764601173093,
"volume_molar": 5.466243873672407,
"formula_full": "Ti1 Al1 N2",
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{
"id": "mp-1201805",
"created_at": "2022-09-04T14:39:11.397315Z",
"structure_string": "Ca6 S6 O27\n1.0\n-3.534338 -6.121653 0.000000\n-3.534338 6.121653 0.000000\n0.000000 0.000000 -12.773048\nCa S O\n6 6 27\ndirect\n0.811190 0.138483 0.329222 Ca\n0.861517 0.672707 0.662556 Ca\n0.327293 0.188810 0.995889 Ca\n0.330995 0.196053 0.496956 Ca\n0.803947 0.134942 0.830290 Ca\n0.865058 0.669005 0.163623 Ca\n0.789439 0.123188 0.082597 S\n0.876812 0.666250 0.415931 S\n0.333750 0.210561 0.749264 S\n0.341021 0.210819 0.248377 S\n0.789181 0.130202 0.581711 S\n0.869798 0.658979 0.915044 S\n0.592800 0.070144 0.018493 O\n0.929856 0.522655 0.351827 O\n0.477345 0.407200 0.685160 O\n0.847805 0.313739 0.152317 O\n0.686261 0.534066 0.485651 O\n0.465934 0.152195 0.818984 O\n0.748572 0.938877 0.153283 O\n0.061123 0.809694 0.486617 O\n0.190305 0.251428 0.819950 O\n0.970285 0.172945 0.007439 O\n0.827055 0.797340 0.340773 O\n0.202660 0.029715 0.674106 O\n0.198868 0.254607 0.318695 O\n0.745393 0.944261 0.652029 O\n0.055739 0.801132 0.985362 O\n0.483047 0.404109 0.183023 O\n0.595891 0.078938 0.516357 O\n0.921062 0.516953 0.849690 O\n0.468782 0.145360 0.317414 O\n0.854640 0.323422 0.650748 O\n0.676578 0.531218 0.984081 O\n0.204861 0.030738 0.172827 O\n0.969262 0.174123 0.506161 O\n0.825877 0.795139 0.839494 O\n0.220710 0.693816 0.191686 O\n0.306184 0.526894 0.525020 O\n0.473106 0.779290 0.858353 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S",
"density": 2.5982709701026288,
"density_atomic": 0.07056076467158469,
"volume": 552.7150985610785,
"volume_molar": 8.534687496697662,
"formula_full": "Ca6 S6 O27",
"formula_reduced": "Ca2S2O9",
"formula_anonymous": "A2B2C9",
"energy": -259.91237895,
"energy_per_atom": -6.664419973076924,
"energy_above_hull": null,
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"energy_uncorrected": -241.36337895,
"band_gap": 0.9262,
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"is_magnetic": true,
"total_magnetization": 6.0020448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.839000Z",
"spacegroup": 144
},
{
"id": "mp-1028290",
"created_at": "2022-09-04T14:39:07.243988Z",
"structure_string": "Rb1 Mg14 Sn1\n1.0\n6.542465 -0.073010 0.000000\n-3.334461 5.775455 0.000000\n0.000000 0.000000 10.648900\nRb Mg Sn\n1 14 1\ndirect\n0.168767 0.834383 0.125000 Rb\n0.164769 0.332384 0.625000 Mg\n0.168408 0.834204 0.625000 Mg\n0.665296 0.338371 0.125000 Mg\n0.669179 0.331711 0.625000 Mg\n0.665296 0.826924 0.125000 Mg\n0.669179 0.837468 0.625000 Mg\n0.335137 0.176517 0.388151 Mg\n0.335137 0.176517 0.861849 Mg\n0.335137 0.658621 0.388151 Mg\n0.335137 0.658621 0.861849 Mg\n0.832222 0.166111 0.371379 Mg\n0.832222 0.166111 0.878621 Mg\n0.820872 0.660436 0.391273 Mg\n0.820872 0.660436 0.858727 Mg\n0.182371 0.341185 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Sn"
],
"chemical_system": "Mg-Rb-Sn",
"density": 2.2614143613261515,
"density_atomic": 0.04002163103327185,
"volume": 399.7838065794583,
"volume_molar": 15.047214729938199,
"formula_full": "Rb1 Mg14 Sn1",
"formula_reduced": "RbMg14Sn",
"formula_anonymous": "ABC14",
"energy": -25.9532247,
"energy_per_atom": -1.62207654375,
"energy_above_hull": null,
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"energy_uncorrected": -25.9532247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.212000Z",
"spacegroup": 38
},
{
"id": "mp-1213350",
"created_at": "2022-09-04T14:39:11.403656Z",
"structure_string": "H30 Ru2 Pt1 N10 Cl10\n1.0\n5.927236 4.209414 -0.920717\n5.927236 -4.209414 -0.920717\n0.046129 0.000000 -13.405602\nH Ru Pt N Cl\n30 2 1 10 10\ndirect\n0.452666 0.029815 0.755605 H\n0.547334 0.970185 0.244395 H\n0.970185 0.547334 0.244395 H\n0.029815 0.452666 0.755605 H\n0.385436 0.950979 0.607380 H\n0.614564 0.049021 0.392620 H\n0.049021 0.614564 0.392620 H\n0.950979 0.385436 0.607380 H\n0.595211 0.400774 0.836092 H\n0.404789 0.599226 0.163908 H\n0.599226 0.404789 0.163908 H\n0.400774 0.595211 0.836092 H\n0.477993 0.882231 0.860415 H\n0.522007 0.117769 0.139585 H\n0.117769 0.522007 0.139585 H\n0.882231 0.477993 0.860415 H\n0.657426 0.959470 0.810146 H\n0.342574 0.040530 0.189854 H\n0.040530 0.342574 0.189854 H\n0.959470 0.657426 0.810146 H\n0.321802 0.752998 0.627747 H\n0.678198 0.247002 0.372253 H\n0.247002 0.678198 0.372253 H\n0.752998 0.321802 0.627747 H\n0.450152 0.450152 0.743085 H\n0.549848 0.549848 0.256915 H\n0.483297 0.772946 0.533097 H\n0.516703 0.227054 0.466903 H\n0.227054 0.516703 0.466903 H\n0.772946 0.483297 0.533097 H\n0.674862 0.674862 0.700357 Ru\n0.325138 0.325138 0.299644 Ru\n0.000000 0.000000 0.000000 Pt\n0.549621 0.911973 0.792490 N\n0.450379 0.088027 0.207510 N\n0.088027 0.450379 0.207510 N\n0.911973 0.549621 0.792490 N\n0.512212 0.512212 0.789317 N\n0.487788 0.487788 0.210683 N\n0.438107 0.801896 0.607369 N\n0.561893 0.198104 0.392631 N\n0.198104 0.561893 0.392631 N\n0.801896 0.438107 0.607369 N\n0.998782 0.998782 0.824361 Cl\n0.001218 0.001218 0.175639 Cl\n0.148373 0.148373 0.399748 Cl\n0.851627 0.851627 0.600252 Cl\n0.198470 0.198470 0.974664 Cl\n0.801530 0.801530 0.025336 Cl\n0.277479 0.722521 0.000000 Cl\n0.722521 0.277479 0.000000 Cl\n0.330525 0.330525 0.629041 Cl\n0.669475 0.669475 0.370959 Cl\n",
"nsites": 53,
"nelements": 5,
"elements": [
"H",
"Ru",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pt-Ru",
"density": 2.290076156492064,
"density_atomic": 0.07927164887296709,
"volume": 668.5870768871298,
"volume_molar": 7.596840542134411,
"formula_full": "H30 Ru2 Pt1 N10 Cl10",
"formula_reduced": "H30Ru2Pt(NCl)10",
"formula_anonymous": "AB2C10D10E30",
"energy": -260.53515172,
"energy_per_atom": -4.915757579622642,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -254.39515172,
"band_gap": 0.0899999999999999,
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"is_magnetic": true,
"total_magnetization": 2.0164169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.494000Z",
"spacegroup": 12
},
{
"id": "mp-1028416",
"created_at": "2022-09-04T14:39:11.408193Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671329 -2.894827 0.000000\n1.671329 2.894827 0.000000\n0.000000 0.000000 38.042691\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.707647 Te\n0.333333 0.666667 0.607441 Te\n0.333333 0.666667 0.093901 Mo\n0.666667 0.333333 0.281819 Mo\n0.333333 0.666667 0.469665 W\n0.666667 0.333333 0.657570 W\n0.333333 0.666667 0.325567 Se\n0.666667 0.333333 0.050152 Se\n0.666667 0.333333 0.137677 Se\n0.333333 0.666667 0.238015 Se\n0.666667 0.333333 0.429640 S\n0.666667 0.333333 0.509655 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.389308909626132,
"density_atomic": 0.03259833789804207,
"volume": 368.11692784866636,
"volume_molar": 18.473766297028607,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -86.1143142,
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"updated_at": "2021-11-28T01:34:23.763000Z",
"spacegroup": 156
},
{
"id": "mp-1076637",
"created_at": "2022-09-04T14:39:11.411363Z",
"structure_string": "K12 Na20 V8 Mo24 O80\n1.0\n0.006783 0.044563 11.404357\n11.700326 -0.015808 0.006947\n-5.874495 15.059645 -5.644197\nK Na V Mo O\n12 20 8 24 80\ndirect\n0.303582 0.065257 0.108536 K\n0.303667 0.561706 0.108729 K\n0.802377 0.064799 0.109180 K\n0.801883 0.563537 0.108236 K\n0.199409 0.935772 0.396761 K\n0.187247 0.922291 0.875313 K\n0.687730 0.422918 0.874941 K\n0.053982 0.295803 0.108498 K\n0.051572 0.792786 0.106929 K\n0.553038 0.294885 0.108859 K\n0.554345 0.794501 0.108318 K\n0.936970 0.701048 0.875137 K\n0.309315 0.072118 0.611645 Na\n0.309590 0.570668 0.610479 Na\n0.809083 0.070101 0.609787 Na\n0.808144 0.569974 0.608032 Na\n0.199678 0.437075 0.405373 Na\n0.198470 0.428155 0.886872 Na\n0.698941 0.436724 0.404787 Na\n0.699124 0.936462 0.404718 Na\n0.698634 0.929168 0.887279 Na\n0.058475 0.288815 0.609122 Na\n0.059197 0.788669 0.608392 Na\n0.558906 0.288545 0.608261 Na\n0.558977 0.788718 0.609425 Na\n0.449300 0.218388 0.405478 Na\n0.447859 0.208338 0.887466 Na\n0.448339 0.718412 0.404806 Na\n0.449470 0.708790 0.887535 Na\n0.949374 0.218653 0.405494 Na\n0.948668 0.208521 0.887784 Na\n0.948853 0.717363 0.404972 Na\n0.100811 0.086719 0.744708 V\n0.105263 0.577712 0.742838 V\n0.601740 0.080833 0.746113 V\n0.599651 0.586266 0.744328 V\n0.352199 0.411956 0.747886 V\n0.354315 0.912752 0.744687 V\n0.853610 0.407155 0.741076 V\n0.849420 0.916015 0.745952 V\n0.000757 0.997214 0.992346 Mo\n0.011219 0.002438 0.506094 Mo\n0.999856 0.494440 0.990177 Mo\n0.012682 0.501702 0.504506 Mo\n0.499599 0.994487 0.989186 Mo\n0.512974 0.002452 0.505837 Mo\n0.499709 0.494667 0.990610 Mo\n0.512102 0.501989 0.504545 Mo\n0.250359 0.245429 0.989922 Mo\n0.263112 0.255289 0.507115 Mo\n0.250823 0.743437 0.990283 Mo\n0.263028 0.751871 0.505608 Mo\n0.750634 0.243966 0.990637 Mo\n0.761888 0.251695 0.503400 Mo\n0.749860 0.746542 0.991571 Mo\n0.762156 0.753166 0.504885 Mo\n0.096642 0.104144 0.257531 Mo\n0.096187 0.592104 0.256629 Mo\n0.599047 0.101251 0.258065 Mo\n0.597690 0.598928 0.258821 Mo\n0.348752 0.409507 0.259168 Mo\n0.352429 0.909511 0.254112 Mo\n0.847117 0.409136 0.258864 Mo\n0.845789 0.910970 0.259563 Mo\n0.127494 0.126893 0.494241 O\n0.118762 0.117989 0.980237 O\n0.128065 0.619445 0.488260 O\n0.121252 0.611336 0.978762 O\n0.627090 0.119736 0.486944 O\n0.618482 0.111024 0.975086 O\n0.627770 0.620510 0.487535 O\n0.617308 0.616930 0.979871 O\n0.128197 0.373729 0.997547 O\n0.147061 0.388596 0.523433 O\n0.130520 0.875263 0.003273 O\n0.145277 0.885414 0.524560 O\n0.628212 0.372549 0.001326 O\n0.646019 0.386487 0.521868 O\n0.628060 0.874288 0.998065 O\n0.645956 0.886843 0.522131 O\n0.381854 0.123215 0.493114 O\n0.370871 0.115838 0.977752 O\n0.378448 0.617143 0.489060 O\n0.367869 0.611643 0.974379 O\n0.875559 0.115891 0.485255 O\n0.868951 0.113927 0.977202 O\n0.877861 0.618031 0.488120 O\n0.869855 0.615751 0.982691 O\n0.378122 0.375602 0.998695 O\n0.396390 0.387527 0.523474 O\n0.380416 0.873575 0.999771 O\n0.397789 0.886128 0.524619 O\n0.880855 0.373594 0.000466 O\n0.896200 0.385215 0.521871 O\n0.877463 0.879007 0.001524 O\n0.895583 0.887010 0.523407 O\n0.072848 0.089981 0.137245 O\n0.077042 0.111319 0.644092 O\n0.075528 0.584956 0.139070 O\n0.086973 0.606942 0.644075 O\n0.576183 0.085528 0.137854 O\n0.584168 0.106074 0.645805 O\n0.574219 0.585580 0.138999 O\n0.577868 0.610617 0.643796 O\n0.459213 0.388942 0.364321 O\n0.431681 0.394031 0.850406 O\n0.452676 0.892323 0.364225 O\n0.429126 0.896490 0.848486 O\n0.958613 0.388673 0.363726 O\n0.928721 0.400177 0.848265 O\n0.951469 0.889466 0.365499 O\n0.930855 0.907117 0.850681 O\n0.326340 0.305129 0.138610 O\n0.334218 0.290080 0.646174 O\n0.331593 0.797380 0.137168 O\n0.336101 0.787318 0.644675 O\n0.825554 0.302905 0.139146 O\n0.831871 0.280276 0.641572 O\n0.824376 0.804931 0.139760 O\n0.831713 0.790016 0.645255 O\n0.207369 0.224006 0.366000 O\n0.183096 0.202008 0.849664 O\n0.211938 0.709036 0.364564 O\n0.180501 0.691144 0.849083 O\n0.710023 0.225865 0.363661 O\n0.685905 0.193775 0.850375 O\n0.708345 0.724610 0.364631 O\n0.679962 0.701604 0.850182 O\n0.439898 0.070446 0.270119 O\n0.438494 0.052460 0.746604 O\n0.437712 0.567404 0.270131 O\n0.438977 0.549296 0.747566 O\n0.939737 0.066583 0.270222 O\n0.938177 0.052185 0.746100 O\n0.935697 0.566433 0.268777 O\n0.940143 0.535742 0.732685 O\n0.187412 0.447193 0.269752 O\n0.187661 0.439301 0.744933 O\n0.189504 0.956446 0.253515 O\n0.189268 0.949571 0.735041 O\n0.686901 0.452231 0.270110 O\n0.691350 0.451017 0.734547 O\n0.685139 0.953120 0.269294 O\n0.684615 0.941443 0.744796 O\n",
"nsites": 144,
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"elements": [
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"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.0610427442154124,
"density_atomic": 0.071593312426817,
"volume": 2011.361049220867,
"volume_molar": 8.411596776103714,
"formula_full": "K12 Na20 V8 Mo24 O80",
"formula_reduced": "K3Na5V2(Mo3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1053.57626738,
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"spacegroup": 1
},
{
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