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{
"id": "mp-1203909",
"created_at": "2022-09-04T14:46:08.506455Z",
"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 H\n0.478323 0.974158 0.249478 H\n0.182215 0.449643 0.493343 H\n0.817785 0.949643 0.006657 H\n0.817785 0.550357 0.506657 H\n0.182215 0.050357 0.993343 H\n0.174393 0.501504 0.369733 H\n0.825607 0.001504 0.130267 H\n0.825607 0.498496 0.630267 H\n0.174393 0.998496 0.869733 H\n0.312568 0.456339 0.452233 H\n0.687432 0.956339 0.047767 H\n0.687432 0.543661 0.547767 H\n0.312568 0.043661 0.952233 H\n0.167565 0.659770 0.589035 H\n0.832435 0.159770 0.910965 H\n0.832435 0.340230 0.410965 H\n0.167565 0.840230 0.089035 H\n0.096232 0.623394 0.439884 H\n0.903768 0.123394 0.060116 H\n0.903768 0.376606 0.560116 H\n0.096232 0.876606 0.939884 H\n0.082676 0.583424 0.567717 H\n0.917324 0.083424 0.932283 H\n0.917324 0.416576 0.432283 H\n0.082676 0.916576 0.067717 H\n0.409645 0.667526 0.054368 H\n0.590355 0.167526 0.445632 H\n0.590355 0.332474 0.945632 H\n0.409645 0.832474 0.554368 H\n0.408811 0.576316 0.049451 H\n0.591189 0.076316 0.450549 H\n0.591189 0.423684 0.950549 H\n0.408811 0.923684 0.549451 H\n0.118980 0.692060 0.771855 H\n0.881020 0.192060 0.728145 H\n0.881020 0.307940 0.228145 H\n0.118980 0.807940 0.271855 H\n0.014043 0.696276 0.845372 H\n0.985957 0.196276 0.654628 H\n0.985957 0.303724 0.154628 H\n0.014043 0.803724 0.345372 H\n0.154157 0.743824 0.903930 H\n0.845843 0.243824 0.596070 H\n0.845843 0.256176 0.096070 H\n0.154157 0.756176 0.403930 H\n0.202217 0.676088 0.160790 H\n0.797783 0.176088 0.339210 H\n0.797783 0.323912 0.839210 H\n0.202217 0.823912 0.660790 H\n0.060506 0.632194 0.080938 H\n0.939494 0.132194 0.419062 H\n0.939494 0.367806 0.919062 H\n0.060506 0.867806 0.580938 H\n0.197098 0.586401 0.169307 H\n0.802902 0.086401 0.330693 H\n0.802902 0.413599 0.830693 H\n0.197098 0.913599 0.669307 H\n0.160596 0.497354 0.948182 H\n0.839404 0.997354 0.551818 H\n0.839404 0.502646 0.051818 H\n0.160596 0.002646 0.448182 H\n0.019463 0.541732 0.868398 H\n0.980537 0.041732 0.631602 H\n0.980537 0.458268 0.131602 H\n0.019463 0.958268 0.368398 H\n0.128966 0.532592 0.800830 H\n0.871034 0.032592 0.699170 H\n0.871034 0.467408 0.199170 H\n0.128966 0.967408 0.300830 H\n0.489583 0.748729 0.893938 H\n0.510417 0.248729 0.606062 H\n0.510417 0.251271 0.106062 H\n0.489583 0.751271 0.393938 H\n0.501613 0.721959 0.753552 H\n0.498387 0.221960 0.746448 H\n0.498387 0.278041 0.246448 H\n0.501613 0.778041 0.253552 H\n0.737831 0.653765 0.756744 H\n0.262169 0.153765 0.743256 H\n0.262169 0.346235 0.243256 H\n0.737831 0.846235 0.256744 H\n0.848734 0.619281 0.895642 H\n0.151266 0.119281 0.604358 H\n0.151266 0.380719 0.104358 H\n0.848734 0.880719 0.395642 H\n0.694833 0.585832 0.828542 H\n0.305167 0.085832 0.671458 H\n0.305167 0.414168 0.171458 H\n0.694833 0.914168 0.328542 H\n0.337607 0.622831 0.404266 H\n0.662393 0.122831 0.095734 H\n0.662393 0.377169 0.595734 H\n0.337607 0.877169 0.904266 H\n0.426558 0.658189 0.552201 H\n0.573442 0.158189 0.947799 H\n0.573442 0.341811 0.447799 H\n0.426558 0.841811 0.052201 H\n0.473592 0.580114 0.510424 H\n0.526408 0.080114 0.989576 H\n0.526408 0.419886 0.489576 H\n0.473592 0.919886 0.010424 H\n0.901043 0.751467 0.023057 H\n0.098957 0.251467 0.476943 H\n0.098957 0.248533 0.976943 H\n0.901043 0.748533 0.523057 H\n0.807120 0.794228 0.887500 H\n0.192880 0.294228 0.612500 H\n0.192880 0.205772 0.112500 H\n0.807120 0.705772 0.387500 H\n0.787914 0.808303 0.028020 H\n0.212086 0.308303 0.471980 H\n0.212086 0.191697 0.971980 H\n0.787914 0.691697 0.528020 H\n0.681725 0.609746 0.087484 H\n0.318275 0.109746 0.412516 H\n0.318275 0.390254 0.912516 H\n0.681725 0.890254 0.587484 H\n0.698387 0.694109 0.146725 H\n0.301613 0.194109 0.353275 H\n0.301613 0.305891 0.853275 H\n0.698387 0.805891 0.646725 H\n0.830426 0.649816 0.147466 H\n0.169574 0.149816 0.352534 H\n0.169574 0.350184 0.852534 H\n0.830426 0.850184 0.647466 H\n0.384169 0.544504 0.732982 C\n0.615831 0.044504 0.767018 C\n0.615831 0.455496 0.267018 C\n0.384169 0.955496 0.232982 C\n0.392104 0.610742 0.502109 C\n0.607896 0.110742 0.997891 C\n0.607896 0.389258 0.497891 C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
"K",
"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
"energy_per_atom": -5.0125333037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.50666074,
"band_gap": 2.7228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3273025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 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O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:49.610000Z",
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},
{
"id": "mp-652793",
"created_at": "2022-09-04T14:41:07.336927Z",
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"elements": [
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"formula_full": "Fe8 Co16 Ge8 C84 O84",
"formula_reduced": "Fe2Co4Ge2(CO)21",
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},
{
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{
"id": "mp-720269",
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{
"id": "mp-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 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O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-685869",
"created_at": "2022-09-04T14:40:35.797713Z",
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"nelements": 3,
"elements": [
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"Bi",
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],
"chemical_system": "Bi-O-Zn",
"density": 8.870384528855382,
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"formula_full": "Zn2 Bi76 O120",
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"updated_at": "2021-11-28T01:34:58.800000Z",
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},
{
"id": "mp-686230",
"created_at": "2022-09-04T14:43:12.934105Z",
"structure_string": "Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 0.890708 0.578140 Li\n0.280496 0.640745 0.728224 Li\n0.279600 0.141234 0.828226 Li\n0.781505 0.389903 0.778295 Li\n0.781259 0.890443 0.678208 Li\n0.273791 0.134247 0.930153 Li\n0.279484 0.640801 0.828291 Li\n0.783802 0.389736 0.878055 Li\n0.781812 0.889931 0.778239 Li\n0.282098 0.642196 0.927657 Li\n0.769450 0.391697 0.978925 Li\n0.782959 0.889397 0.878221 Li\n0.799978 0.903750 0.978127 Li\n0.001343 0.503770 0.998650 Nb\n0.000671 0.995226 0.100593 Nb\n0.502239 0.254476 0.049803 Nb\n0.996390 0.497460 0.100825 Nb\n0.500727 0.249953 0.150208 Nb\n0.487216 0.748384 0.052126 Nb\n0.002071 0.504382 0.198527 Nb\n0.998426 0.998615 0.300355 Nb\n0.505707 0.252709 0.249910 Nb\n0.498097 0.754350 0.149828 Nb\n0.998514 0.000493 0.400037 Nb\n0.000511 0.499824 0.300040 Nb\n0.499011 0.251031 0.350019 Nb\n0.495535 0.750115 0.251569 Nb\n0.998984 0.500455 0.400161 Nb\n0.999226 0.000472 0.500097 Nb\n0.500264 0.250295 0.450027 Nb\n0.501133 0.749121 0.350004 Nb\n0.999209 0.000237 0.600129 Nb\n0.998957 0.500449 0.500106 Nb\n0.499679 0.250459 0.550037 Nb\n0.499641 0.750531 0.450009 Nb\n0.999362 -0.000016 0.700129 Nb\n0.999207 0.500248 0.600129 Nb\n0.499196 0.250509 0.650063 Nb\n0.499729 0.750479 0.550037 Nb\n-0.000647 0.999804 0.800088 Nb\n0.999370 0.500022 0.700121 Nb\n0.498900 0.250553 0.750015 Nb\n0.499221 0.750506 0.650063 Nb\n0.001165 0.998513 0.900045 Nb\n-0.000186 0.499595 0.800067 Nb\n0.498062 0.250257 0.850163 Nb\n0.498744 0.750591 0.750032 Nb\n0.996685 0.499461 0.900372 Nb\n0.498042 0.750355 0.849976 Nb\n0.502000 0.250737 0.949636 Nb\n0.499340 0.755117 0.949557 Nb\n0.125618 0.174880 0.071246 O\n0.352582 0.364473 0.011180 O\n0.667140 0.058352 0.041369 O\n0.209999 0.433694 0.060979 O\n0.609688 0.114705 0.086256 O\n0.107957 0.679624 0.071983 O\n0.112987 0.204298 0.168209 O\n0.865175 0.303180 0.021653 O\n0.418063 0.840367 0.010911 O\n0.361066 0.358459 0.110992 O\n0.709207 0.558504 0.035490 O\n0.729766 0.056988 0.135034 O\n0.222370 0.436199 0.160645 O\n0.215723 0.934569 0.060315 O\n0.551574 0.107443 0.187200 O\n0.606572 0.603565 0.087495 O\n0.119679 0.176389 0.271849 O\n0.113032 0.680721 0.171720 O\n0.872913 0.303698 0.121326 O\n0.860343 0.785741 0.022942 O\n0.349859 0.365872 0.211528 O\n0.366790 0.856549 0.110426 O\n0.661677 0.059269 0.241552 O\n0.720202 0.552056 0.136127 O\n0.225729 0.932617 0.157282 O\n0.207367 0.431572 0.261827 O\n0.606813 0.114742 0.286728 O\n0.608814 0.609130 0.186335 O\n0.105252 0.679737 0.272592 O\n0.109328 0.178916 0.372142 O\n0.865423 0.302191 0.222043 O\n0.869991 0.804870 0.121183 O\n0.359916 0.358162 0.311340 O\n0.418522 0.832632 0.211657 O\n0.706784 0.559174 0.235540 O\n0.722585 0.054305 0.335868 O\n0.220022 0.429033 0.361200 O\n0.212794 0.934222 0.260811 O\n0.609915 0.108997 0.385932 O\n0.606970 0.602727 0.287787 O\n0.109907 0.179239 0.472082 O\n0.109363 0.679484 0.372145 O\n0.862149 0.786395 0.223218 O\n0.860203 0.301849 0.322548 O\n0.358264 0.360098 0.411108 O\n0.359520 0.858685 0.311201 O\n0.720125 0.055060 0.435829 O\n0.719980 0.554594 0.336123 O\n0.221534 0.927916 0.361133 O\n0.220670 0.428833 0.461088 O\n0.610257 0.609852 0.385909 O\n0.610218 0.109788 0.485852 O\n0.110119 0.179189 0.572034 O\n0.109604 0.679204 0.472095 O\n0.858989 0.304836 0.422140 O\n0.861010 0.804766 0.321929 O\n0.357955 0.859725 0.411153 O\n0.358504 0.359905 0.511075 O\n0.720425 0.554794 0.435876 O\n0.720647 0.054970 0.535816 O\n0.220644 0.429029 0.561028 O\n0.220438 0.928927 0.461097 O\n0.610280 0.109888 0.585822 O\n0.610189 0.609729 0.485861 O\n0.110605 0.179123 0.671958 O\n0.110141 0.679186 0.572034 O\n0.858672 0.804486 0.422136 O\n0.858745 0.304866 0.522079 O\n0.358839 0.359970 0.611001 O\n0.358533 0.859944 0.511069 O\n0.720888 0.054986 0.635779 O\n0.720582 0.554966 0.535817 O\n0.220614 0.429256 0.660944 O\n0.220637 0.929024 0.561032 O\n0.610245 0.110052 0.685786 O\n0.610271 0.609897 0.585821 O\n0.110606 0.679147 0.671957 O\n0.111308 0.179050 0.771803 O\n0.858843 0.804853 0.522087 O\n0.858697 0.305069 0.622025 O\n0.359353 0.359908 0.710888 O\n0.358821 0.859971 0.611004 O\n0.721138 0.055007 0.735754 O\n0.720860 0.554999 0.635783 O\n0.220293 0.429560 0.760802 O\n0.220656 0.929251 0.660937 O\n0.610460 0.110283 0.785743 O\n0.610287 0.610034 0.685788 O\n0.114649 0.178642 0.871479 O\n0.111292 0.678907 0.771816 O\n0.858533 0.305365 0.721912 O\n0.858705 0.805082 0.622023 O\n0.359364 0.859914 0.710878 O\n0.360532 0.359575 0.810711 O\n0.722698 0.054727 0.835693 O\n0.721184 0.554981 0.735751 O\n0.220337 0.929514 0.760802 O\n0.221480 0.430446 0.860437 O\n0.612590 0.110424 0.885651 O\n0.610294 0.610335 0.785756 O\n0.116020 0.200425 0.969232 O\n0.113642 0.678875 0.871604 O\n0.858145 0.305836 0.821730 O\n0.858452 0.805378 0.721909 O\n0.360412 0.859701 0.810736 O\n0.361641 0.359898 0.910795 O\n0.728655 0.057226 0.935050 O\n0.722404 0.554688 0.835725 O\n0.224322 0.436133 0.960262 O\n0.221970 0.930172 0.860483 O\n0.550111 0.107146 0.987237 O\n0.611198 0.610205 0.885642 O\n0.113818 0.679996 0.971667 O\n0.873295 0.305354 0.921115 O\n0.858300 0.805690 0.821742 O\n0.366265 0.857400 0.910230 O\n0.721651 0.552388 0.935849 O\n0.224605 0.932813 0.957222 O\n0.609552 0.609574 0.986219 O\n0.868607 0.805140 0.921206 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.234354521605624,
"density_atomic": 0.08814537068478914,
"volume": 2246.2892658090323,
"volume_molar": 6.832055629484367,
"formula_full": "Li40 Nb38 O120",
"formula_reduced": "Li20Nb19O60",
"formula_anonymous": "A19B20C60",
"energy": -1600.9879687200005,
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"updated_at": "2021-11-28T01:36:12.770000Z",
"spacegroup": 1
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
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"elements": [
"H",
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
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"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
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"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
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"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
}
]
}