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{
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"results": [
{
"id": "mp-736330",
"created_at": "2022-09-04T14:44:55.429202Z",
"structure_string": "Fe1 Ge4 H24 C8 S10 N2\n1.0\n-4.790718 4.790718 7.312322\n4.790718 -4.790718 7.312322\n4.790718 4.790718 -7.312322\nFe Ge H C S N\n1 4 24 8 10 2\ndirect\n0.750000 0.250000 0.500000 Fe\n0.976053 0.732043 0.887507 Ge\n0.844537 0.088547 0.112493 Ge\n0.911453 0.023947 0.755990 Ge\n0.267957 0.155463 0.244010 Ge\n0.417705 0.519578 0.770644 H\n0.748934 0.647061 0.229356 H\n0.352939 0.582295 0.101873 H\n0.480422 0.251066 0.898127 H\n0.323236 0.616367 0.897258 H\n0.719109 0.425978 0.102742 H\n0.574022 0.676764 0.293131 H\n0.383633 0.280891 0.706869 H\n0.534763 0.714741 0.012597 H\n0.702144 0.522167 0.987403 H\n0.477833 0.465237 0.179977 H\n0.285259 0.297856 0.820023 H\n0.257808 0.919058 0.431876 H\n0.487182 0.825932 0.568124 H\n0.174068 0.742192 0.661250 H\n0.080942 0.512818 0.338750 H\n0.101584 0.914554 0.468317 H\n0.446237 0.633267 0.531683 H\n0.366733 0.898416 0.812970 H\n0.085446 0.553763 0.187030 H\n0.315553 0.012194 0.674573 H\n0.337621 0.640980 0.325427 H\n0.359020 0.684447 0.696641 H\n0.987806 0.662379 0.303359 H\n0.438835 0.595497 0.913570 C\n0.681928 0.525265 0.086430 C\n0.474735 0.561165 0.156662 C\n0.404503 0.318072 0.843338 C\n0.229688 0.910476 0.519557 C\n0.390918 0.710131 0.480443 C\n0.289869 0.770312 0.680787 C\n0.089524 0.609082 0.319213 C\n0.249464 0.886276 0.135270 S\n0.751006 0.114193 0.864730 S\n0.885807 0.750536 0.636813 S\n0.113724 0.248994 0.363187 S\n0.817515 0.817515 0.000000 S\n0.182485 0.182485 0.000000 S\n0.976076 0.475023 0.794112 S\n0.680911 0.181964 0.205888 S\n0.818035 0.023924 0.498946 S\n0.524977 0.319089 0.501054 S\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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"elements": [
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"H",
"C",
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"N"
],
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"volume_molar": 8.250330301479636,
"formula_full": "Fe1 Ge4 H24 C8 S10 N2",
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"energy": -255.7501716,
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"updated_at": "2021-11-28T01:36:46.273000Z",
"spacegroup": 82
},
{
"id": "mp-1201269",
"created_at": "2022-09-04T14:46:31.335059Z",
"structure_string": "Ca2 Ce2 Al4 Fe2 Si6 O26\n1.0\n5.771211 0.000000 0.000000\n0.000000 8.971816 0.000000\n0.000000 4.349302 9.269905\nCa Ce Al Fe Si O\n2 2 4 2 6 26\ndirect\n0.750000 0.617613 0.148544 Ca\n0.250000 0.382387 0.851456 Ca\n0.750000 0.195750 0.436504 Ce\n0.250000 0.804250 0.563496 Ce\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.069807 0.224816 Fe\n0.750000 0.930193 0.775184 Fe\n0.750000 0.293867 0.044312 Si\n0.250000 0.706133 0.955688 Si\n0.250000 0.413864 0.268250 Si\n0.750000 0.586136 0.731750 Si\n0.750000 0.863175 0.326671 Si\n0.250000 0.136825 0.673329 Si\n0.510085 0.201963 0.031559 O\n0.010085 0.798037 0.968441 O\n0.489915 0.798037 0.968441 O\n0.989915 0.201963 0.031559 O\n0.525568 0.944764 0.373319 O\n0.025568 0.055236 0.626681 O\n0.474432 0.055236 0.626681 O\n0.974432 0.944764 0.373319 O\n0.483443 0.464692 0.331139 O\n0.983443 0.535308 0.668861 O\n0.516557 0.535308 0.668861 O\n0.016557 0.464692 0.331139 O\n0.250000 0.933203 0.119668 O\n0.750000 0.066797 0.880332 O\n0.750000 0.899752 0.153256 O\n0.250000 0.100248 0.846744 O\n0.750000 0.660260 0.411720 O\n0.250000 0.339740 0.588280 O\n0.750000 0.323121 0.190574 O\n0.250000 0.676879 0.809426 O\n0.250000 0.217250 0.321056 O\n0.750000 0.782750 0.678944 O\n0.250000 0.516290 0.090174 O\n0.750000 0.483710 0.909826 O\n0.250000 0.650047 0.448415 O\n0.750000 0.349953 0.551585 O\n",
"nsites": 42,
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"elements": [
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"Al",
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],
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"density_atomic": 0.08750375620254389,
"volume": 479.97939543055855,
"volume_molar": 6.882151145672677,
"formula_full": "Ca2 Ce2 Al4 Fe2 Si6 O26",
"formula_reduced": "CaCeAl2FeSi3O13",
"formula_anonymous": "ABCD2E3F13",
"energy": -345.40249527000003,
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},
{
"id": "mp-1236447",
"created_at": "2022-09-04T14:46:29.208894Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.257103 -0.323462 -1.524117\n-2.629465 6.851444 -0.427018\n0.273238 -0.174423 4.933651\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.497069 0.982213 0.504341 Li\n0.164831 0.671560 0.150497 Al\n0.827318 0.304421 0.845389 Al\n0.154577 0.480966 0.679582 H\n0.838388 0.494907 0.318701 H\n0.118179 0.834415 0.740336 H\n0.871877 0.143825 0.257683 H\n0.738821 0.758843 0.909265 Pb\n0.253401 0.216002 0.104765 Pb\n0.105199 0.455627 0.853318 O\n0.887173 0.520242 0.144479 O\n0.086470 0.839787 0.928455 O\n0.905873 0.137449 0.070821 O\n0.206548 0.861305 0.453987 F\n0.785961 0.114494 0.543000 F\n0.241611 0.526260 0.394928 F\n0.751249 0.450935 0.603337 F\n0.424650 0.804487 0.140194 F\n0.567890 0.170781 0.856924 F\n",
"nsites": 19,
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"elements": [
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"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.496177480530088,
"density_atomic": 0.07826517399193812,
"volume": 242.76442548964545,
"volume_molar": 7.694534430627247,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.87634352,
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"updated_at": "2021-11-28T01:37:33.998000Z",
"spacegroup": 1
},
{
"id": "mp-776481",
"created_at": "2022-09-04T14:46:41.673984Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.229687 0.000000 0.000000\n1.789412 10.262150 0.000000\n1.271585 1.882581 10.269159\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.995790 0.919619 0.731092 Li\n0.668674 0.413776 0.601285 Li\n0.334781 0.746036 0.934461 Li\n0.666531 0.253219 0.065449 Li\n0.332627 0.587712 0.397908 Li\n0.003115 0.079902 0.268963 Li\n0.501841 0.999836 0.499174 Mn\n0.668610 0.333355 0.332686 Mn\n0.166435 0.333361 0.833498 Mn\n0.996940 0.998951 0.001423 V\n0.831753 0.667540 0.167150 V\n0.333376 0.666847 0.666233 V\n0.816202 0.627477 0.865612 P\n0.850509 0.705562 0.467807 P\n0.481030 0.961935 0.200310 P\n0.514190 0.038656 0.800586 P\n0.149856 0.293793 0.531233 P\n0.187169 0.372774 0.134526 P\n0.740967 0.974894 0.886596 O\n0.974395 0.677734 0.332056 O\n0.885453 0.477326 0.866769 O\n0.780968 0.854882 0.467708 O\n0.921734 0.359242 0.444713 O\n0.944729 0.299137 0.183076 O\n0.591557 0.691404 0.778668 O\n0.610131 0.631805 0.514582 O\n0.692913 0.656578 0.000911 O\n0.547615 0.813579 0.200437 O\n0.635989 0.007302 0.665097 O\n0.274668 0.964844 0.849986 O\n0.721411 0.035418 0.151420 O\n0.360574 0.992778 0.336230 O\n0.446494 0.188509 0.799639 O\n0.306093 0.339846 0.999213 O\n0.390815 0.368412 0.481805 O\n0.414348 0.307398 0.221521 O\n0.057268 0.700531 0.818794 O\n0.075383 0.641232 0.554647 O\n0.219368 0.144894 0.533224 O\n0.119720 0.521031 0.132981 O\n0.029715 0.326385 0.666567 O\n0.254731 0.025483 0.114070 O\n0.926193 0.193840 0.940013 F\n0.748412 0.131389 0.395759 F\n0.596021 0.540045 0.267534 F\n0.407967 0.471338 0.726622 F\n0.258506 0.861735 0.606829 F\n0.066437 0.800665 0.063135 F\n",
"nsites": 48,
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"elements": [
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"V",
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],
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"density": 3.1428774915137576,
"density_atomic": 0.08709481559169097,
"volume": 551.1235045841156,
"volume_molar": 6.9144652515626035,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
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"energy": -359.62629055,
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{
"id": "mp-1205129",
"created_at": "2022-09-04T14:45:04.871099Z",
"structure_string": "Na6 Li2 Ti4 Si8 H8 O32\n1.0\n0.035601 0.000000 -5.278965\n0.000000 8.674130 0.000000\n14.442625 -4.337065 0.000000\nNa Li Ti Si H O\n6 2 4 8 8 32\ndirect\n0.884276 0.974674 0.331515 Na\n0.615724 0.643159 0.668485 Na\n0.115724 0.025326 0.668485 Na\n0.384276 0.356841 0.331515 Na\n0.250000 0.650579 0.000000 Na\n0.750000 0.349421 0.000000 Na\n0.750000 0.990208 0.000000 Li\n0.250000 0.009792 0.000000 Li\n0.376398 0.759177 0.329978 Ti\n0.123602 0.429199 0.670022 Ti\n0.623602 0.240823 0.670022 Ti\n0.876398 0.570801 0.329978 Ti\n0.707659 0.856392 0.527519 Si\n0.792341 0.328873 0.472481 Si\n0.292341 0.143608 0.472481 Si\n0.207659 0.671127 0.527519 Si\n0.463695 0.993280 0.184526 Si\n0.036305 0.808753 0.815474 Si\n0.536305 0.006721 0.815474 Si\n0.963695 0.191247 0.184526 Si\n0.759212 0.725150 0.088460 H\n0.740788 0.636690 0.911540 H\n0.240788 0.274850 0.911540 H\n0.259212 0.363310 0.088460 H\n0.927261 0.659265 0.155374 H\n0.572739 0.503892 0.844626 H\n0.072739 0.340735 0.844626 H\n0.427261 0.496108 0.155374 H\n0.551446 0.205661 0.430334 O\n0.948554 0.775328 0.569666 O\n0.448554 0.794339 0.569666 O\n0.051446 0.224672 0.430334 O\n0.262004 0.951645 0.426655 O\n0.237996 0.524990 0.573345 O\n0.737996 0.048355 0.573345 O\n0.762004 0.475010 0.426655 O\n0.504505 0.872499 0.249782 O\n0.995495 0.622718 0.750218 O\n0.495495 0.127501 0.750218 O\n0.004505 0.377282 0.249782 O\n0.482187 0.910343 0.075169 O\n0.017813 0.835174 0.924831 O\n0.517813 0.089657 0.924831 O\n0.982187 0.164826 0.075169 O\n0.067760 0.705543 0.272747 O\n0.432240 0.432796 0.727253 O\n0.932240 0.294457 0.727253 O\n0.567760 0.567204 0.272747 O\n0.190954 0.088529 0.220794 O\n0.309046 0.867736 0.779206 O\n0.809046 0.911471 0.779206 O\n0.690954 0.132264 0.220794 O\n0.713194 0.793074 0.414551 O\n0.786806 0.378523 0.585449 O\n0.286806 0.206926 0.585449 O\n0.213194 0.621477 0.414551 O\n0.889636 0.644567 0.089342 O\n0.610364 0.555225 0.910658 O\n0.110364 0.355433 0.910658 O\n0.389636 0.444775 0.089342 O\n",
"nsites": 60,
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"elements": [
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"volume": 661.3339899487711,
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"formula_full": "Na6 Li2 Ti4 Si8 H8 O32",
"formula_reduced": "Na3LiTi2Si4(HO4)4",
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"energy": -435.55583925,
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"spacegroup": 15
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{
"id": "mp-695655",
"created_at": "2022-09-04T14:45:04.883192Z",
"structure_string": "K2 Ga2 B2 P4 H6 O20\n1.0\n7.189547 0.000000 0.000000\n2.476380 7.950529 0.000000\n2.161041 1.635309 8.099180\nK Ga B P H O\n2 2 2 4 6 20\ndirect\n0.229791 0.343642 0.621467 K\n0.735339 0.698554 0.385640 K\n0.684192 0.488030 0.972594 Ga\n0.937888 0.968359 0.524444 Ga\n0.757145 0.995573 0.999521 B\n0.243650 0.012153 0.997891 B\n0.978145 0.011113 0.801743 P\n0.546808 0.185890 0.906950 P\n0.454518 0.820008 0.092396 P\n0.021873 0.979810 0.200843 P\n0.080476 0.797217 0.213591 H\n0.581040 0.179661 0.736814 H\n0.989514 0.481452 0.000923 H\n0.402371 0.832378 0.262293 H\n0.512513 0.967086 0.527966 H\n0.915397 0.195361 0.759877 H\n0.877929 0.239590 0.473368 O\n0.365583 0.966121 0.507935 O\n0.738271 0.634282 0.753073 O\n0.129436 0.475353 0.291057 O\n0.605085 0.255305 0.368495 O\n0.677335 0.841954 0.036941 O\n0.809778 0.024575 0.139835 O\n0.474292 0.629493 0.093869 O\n0.682048 0.327632 0.447622 O\n0.055140 0.675413 0.943225 O\n0.918000 0.386101 0.031917 O\n0.322654 0.692407 0.548445 O\n0.537138 0.370424 0.915824 O\n0.185573 0.005612 0.851574 O\n0.327331 0.161917 0.975014 O\n0.340105 0.810913 0.631873 O\n0.854335 0.523660 0.659121 O\n0.219068 0.337769 0.248171 O\n0.687498 0.946667 0.567838 O\n0.122742 0.738525 0.509850 O\n",
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"formula_full": "K2 Ga2 B2 P4 H6 O20",
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{
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