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{
"id": "mp-680754",
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"structure_string": "Ca10 Cu2 Pb6\n1.0\n4.812835 -8.336075 0.000000\n4.812835 8.336075 0.000000\n0.000000 0.000000 6.774716\nCa Cu Pb\n10 2 6\ndirect\n0.745429 0.745429 0.250000 Ca\n0.333333 0.666667 0.500000 Ca\n0.254571 0.254571 0.750000 Ca\n0.254571 0.000000 0.250000 Ca\n0.666667 0.333333 0.000000 Ca\n0.745429 0.000000 0.750000 Ca\n0.000000 0.254571 0.250000 Ca\n0.666667 0.333333 0.500000 Ca\n0.000000 0.745429 0.750000 Ca\n0.333333 0.666667 0.000000 Ca\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.596434 0.000000 0.250000 Pb\n0.596434 0.596434 0.750000 Pb\n0.000000 0.596434 0.250000 Pb\n0.403566 0.403566 0.250000 Pb\n0.000000 0.403566 0.750000 Pb\n0.403566 0.000000 0.750000 Pb\n",
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{
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{
"id": "mp-758281",
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"structure_string": "Rb4 B8 P8 H4 O36\n1.0\n12.307468 0.000000 0.000000\n0.000000 6.863573 0.000000\n0.000000 1.184828 8.868598\nRb B P H O\n4 8 8 4 36\ndirect\n0.379546 0.727529 0.810332 Rb\n0.120454 0.727529 0.310332 Rb\n0.879546 0.272471 0.689668 Rb\n0.620454 0.272471 0.189668 Rb\n0.637865 0.931859 0.639584 B\n0.862135 0.931859 0.139584 B\n0.635578 0.616382 0.530820 B\n0.864422 0.616382 0.030820 B\n0.135578 0.383618 0.969180 B\n0.364422 0.383618 0.469180 B\n0.137865 0.068141 0.860416 B\n0.362135 0.068141 0.360416 B\n0.708065 0.872591 0.942525 P\n0.791935 0.872591 0.442525 P\n0.038175 0.710240 0.822847 P\n0.461825 0.710240 0.322847 P\n0.538175 0.289760 0.677153 P\n0.961825 0.289760 0.177153 P\n0.208065 0.127409 0.557475 P\n0.291935 0.127409 0.057475 P\n0.980127 0.777773 0.588558 H\n0.519873 0.777773 0.088558 H\n0.480127 0.222227 0.911442 H\n0.019873 0.222227 0.411442 H\n0.204750 0.990645 0.995487 O\n0.295250 0.990645 0.495487 O\n0.045864 0.928288 0.847509 O\n0.715314 0.937751 0.769537 O\n0.454136 0.928288 0.347509 O\n0.904851 0.895075 0.503115 O\n0.784686 0.937751 0.269537 O\n0.595149 0.895075 0.003115 O\n0.593202 0.742629 0.629888 O\n0.749590 0.655990 0.985119 O\n0.040897 0.688794 0.651716 O\n0.928350 0.623739 0.883297 O\n0.906798 0.742629 0.129888 O\n0.136239 0.595689 0.899943 O\n0.750410 0.655990 0.485119 O\n0.459103 0.688794 0.151716 O\n0.571650 0.623739 0.383297 O\n0.363761 0.595689 0.399943 O\n0.636239 0.404311 0.600057 O\n0.428350 0.376261 0.616703 O\n0.540897 0.311206 0.848284 O\n0.249590 0.344010 0.514881 O\n0.863761 0.404311 0.100057 O\n0.093202 0.257371 0.870112 O\n0.071650 0.376261 0.116703 O\n0.959103 0.311206 0.348284 O\n0.250410 0.344010 0.014881 O\n0.406798 0.257371 0.370112 O\n0.404851 0.104925 0.996885 O\n0.215314 0.062249 0.730463 O\n0.095149 0.104925 0.496885 O\n0.545864 0.071712 0.652491 O\n0.284686 0.062249 0.230463 O\n0.954136 0.071712 0.152491 O\n0.704750 0.009355 0.504513 O\n0.795250 0.009355 0.004513 O\n",
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{
"id": "mp-1042240",
"created_at": "2022-09-04T14:39:14.779160Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n1.700841 6.262987 0.000000\n-1.700841 6.262987 0.000000\n0.000000 5.458649 10.719056\nZn Sb O\n2 4 8\ndirect\n0.326541 0.324973 0.717472 Zn\n0.675027 0.673459 0.282528 Zn\n0.639067 0.646244 0.659285 Sb\n0.128143 0.103156 0.057060 Sb\n0.896844 0.871857 0.942940 Sb\n0.353756 0.360933 0.340715 Sb\n0.857873 0.869131 0.240159 O\n0.418700 0.445482 0.799575 O\n0.554518 0.581300 0.200425 O\n0.130869 0.142127 0.759841 O\n0.176921 0.185658 0.362374 O\n0.710134 0.744061 0.925436 O\n0.814342 0.823079 0.637626 O\n0.255939 0.289866 0.074564 O\n",
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"density": 5.423388211792674,
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"volume": 228.36616671762042,
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"formula_full": "Zn2 Sb4 O8",
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{
"id": "mp-1192266",
"created_at": "2022-09-04T14:39:47.660867Z",
"structure_string": "Ti8 Cr4 Ge10\n1.0\n0.000000 0.000000 -5.047092\n0.000000 -7.856624 0.000000\n-8.253918 3.928312 2.523546\nTi Cr Ge\n8 4 10\ndirect\n0.643202 0.035338 0.286404 Ti\n0.356798 0.964662 0.713596 Ti\n0.856798 0.748934 0.713596 Ti\n0.143202 0.251066 0.286404 Ti\n0.935707 0.195273 0.871414 Ti\n0.064293 0.804727 0.128586 Ti\n0.564293 0.323859 0.128586 Ti\n0.435707 0.676141 0.871414 Ti\n0.557309 0.307309 0.614618 Cr\n0.942691 0.692691 0.385382 Cr\n0.442691 0.692691 0.385382 Cr\n0.057309 0.307309 0.614618 Cr\n0.785691 0.986609 0.571382 Ge\n0.214309 0.013391 0.428618 Ge\n0.714309 0.415227 0.428618 Ge\n0.285691 0.584773 0.571382 Ge\n0.571538 0.666297 0.143076 Ge\n0.428462 0.333703 0.856924 Ge\n0.928462 0.523221 0.856924 Ge\n0.071538 0.476779 0.143076 Ge\n0.250000 0.000000 0.000000 Ge\n0.750000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1214715",
"created_at": "2022-09-04T14:39:06.350995Z",
"structure_string": "Be4 Tl4 Co2 O12 F16\n1.0\n-5.503873 0.000000 1.748266\n-0.187250 0.000000 -10.642670\n0.000000 -9.776948 0.000000\nBe Tl Co O F\n4 4 2 12 16\ndirect\n0.773590 0.587335 0.858701 Be\n0.226410 0.412665 0.141299 Be\n0.226410 0.912665 0.358701 Be\n0.773590 0.087335 0.641299 Be\n0.842919 0.612230 0.215413 Tl\n0.157081 0.387770 0.784587 Tl\n0.157081 0.887770 0.715413 Tl\n0.842919 0.112230 0.284587 Tl\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.763816 0.930196 0.971220 O\n0.236184 0.069804 0.028780 O\n0.236184 0.569804 0.471220 O\n0.763816 0.430196 0.528780 O\n0.354676 0.622204 0.581119 O\n0.645324 0.377796 0.418881 O\n0.645324 0.877796 0.081119 O\n0.354676 0.122204 0.918881 O\n0.334188 0.866707 0.893895 O\n0.665812 0.133293 0.106105 O\n0.665812 0.633293 0.393895 O\n0.334188 0.366707 0.606105 O\n0.910760 0.676231 0.740299 F\n0.089240 0.323769 0.259701 F\n0.089240 0.823769 0.240299 F\n0.910760 0.176231 0.759701 F\n0.848165 0.660846 0.999481 F\n0.151835 0.339154 0.000519 F\n0.151835 0.839154 0.499481 F\n0.848165 0.160846 0.500519 F\n0.850046 0.954705 0.647102 F\n0.149954 0.045295 0.352898 F\n0.149954 0.545295 0.147102 F\n0.850046 0.454705 0.852898 F\n0.496352 0.555466 0.843392 F\n0.503648 0.444534 0.156608 F\n0.503648 0.944534 0.343392 F\n0.496352 0.055466 0.656608 F\n",
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{
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"structure_string": "Mg2 Ga2\n1.0\n2.453079 -4.248857 0.000000\n2.453079 4.248857 0.000000\n0.000000 0.000000 5.344272\nMg Ga\n2 2\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n",
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{
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"structure_string": "Tb2 Mg2 Se6\n1.0\n6.323765 3.748592 0.000000\n-6.323765 3.748592 0.000000\n0.000000 3.165597 6.113210\nTb Mg Se\n2 2 6\ndirect\n0.803961 0.803961 0.313955 Tb\n0.196039 0.196039 0.686045 Tb\n0.334592 0.665408 0.000000 Mg\n0.665408 0.334592 0.000000 Mg\n0.225802 0.883043 0.216030 Se\n0.774198 0.116957 0.783970 Se\n0.116957 0.774198 0.783970 Se\n0.883043 0.225802 0.216030 Se\n0.532802 0.532802 0.745731 Se\n0.467198 0.467198 0.254269 Se\n",
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"formula_full": "Tb2 Mg2 Se6",
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{
"id": "mp-1097321",
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"structure_string": "Mg1 Cu1 Pd2\n1.0\n-4.889026 5.503805 7.777955\n4.889026 -5.503805 7.777955\n4.889026 5.503805 -7.777955\nMg Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Cu\n0.000000 0.255456 0.255456 Pd\n0.000000 0.744544 0.744544 Pd\n",
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{
"id": "mp-1235268",
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"structure_string": "K4 Li1 Mn4 O8\n1.0\n3.017564 0.000343 0.003465\n-0.000012 6.413182 0.337708\n-0.011640 0.665237 13.322611\nK Li Mn O\n4 1 4 8\ndirect\n0.250508 0.465590 0.109621 K\n0.249556 0.018659 0.650296 K\n0.750143 0.484098 0.855803 K\n0.749813 0.048739 0.369121 K\n0.249945 0.701677 0.267791 Li\n0.250194 0.971267 0.104096 Mn\n0.750484 0.989765 0.907030 Mn\n0.749836 0.519910 0.403477 Mn\n0.249604 0.531229 0.599252 Mn\n0.750015 0.813718 0.196395 O\n0.250505 0.136242 0.834386 O\n0.249911 0.398112 0.329228 O\n0.749523 0.665952 0.662908 O\n0.750289 0.161907 0.042706 O\n0.250506 0.801467 0.959642 O\n0.749705 0.353509 0.554219 O\n0.249678 0.708990 0.439748 O\n",
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{
"id": "mp-1196062",
"created_at": "2022-09-04T14:39:26.016522Z",
"structure_string": "Ca30 I12 O72\n1.0\n18.515679 -4.887817 0.000000\n18.515679 4.887817 0.000000\n17.225380 0.000000 8.367043\nCa I O\n30 12 72\ndirect\n0.305815 0.974719 0.660906 Ca\n0.660906 0.305815 0.974719 Ca\n0.974719 0.660906 0.305815 Ca\n0.160906 0.474719 0.805815 Ca\n0.805815 0.160906 0.474719 Ca\n0.474719 0.805815 0.160906 Ca\n0.694185 0.025281 0.339094 Ca\n0.339094 0.694185 0.025281 Ca\n0.025281 0.339094 0.694185 Ca\n0.839094 0.525281 0.194185 Ca\n0.194185 0.839094 0.525281 Ca\n0.525281 0.194185 0.839094 Ca\n0.098170 0.771043 0.482390 Ca\n0.482390 0.098170 0.771043 Ca\n0.771043 0.482390 0.098170 Ca\n0.982390 0.271043 0.598170 Ca\n0.598170 0.982390 0.271043 Ca\n0.271043 0.598170 0.982390 Ca\n0.901830 0.228957 0.517610 Ca\n0.517610 0.901830 0.228957 Ca\n0.228957 0.517610 0.901830 Ca\n0.017610 0.728957 0.401830 Ca\n0.401830 0.017610 0.728957 Ca\n0.728957 0.401830 0.017610 Ca\n0.396781 0.396781 0.396781 Ca\n0.896781 0.896781 0.896781 Ca\n0.603219 0.603219 0.603219 Ca\n0.103219 0.103219 0.103219 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.923142 0.576858 0.250000 I\n0.250000 0.923142 0.576858 I\n0.576858 0.250000 0.923142 I\n0.750000 0.076858 0.423142 I\n0.423142 0.750000 0.076858 I\n0.076858 0.423142 0.750000 I\n0.339159 0.339159 0.339159 I\n0.839159 0.839159 0.839159 I\n0.660841 0.660841 0.660841 I\n0.160841 0.160841 0.160841 I\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.272126 0.086904 0.466787 O\n0.466787 0.272126 0.086904 O\n0.086904 0.466787 0.272126 O\n0.966787 0.586904 0.772126 O\n0.772126 0.966787 0.586904 O\n0.586904 0.772126 0.966787 O\n0.727874 0.913096 0.533213 O\n0.533213 0.727874 0.913096 O\n0.913096 0.533213 0.727874 O\n0.033213 0.413096 0.227874 O\n0.227874 0.033213 0.413096 O\n0.413096 0.227874 0.033213 O\n0.510819 0.305466 0.626846 O\n0.626846 0.510819 0.305466 O\n0.305466 0.626846 0.510819 O\n0.126846 0.805466 0.010819 O\n0.010819 0.126846 0.805466 O\n0.805466 0.010819 0.126846 O\n0.489181 0.694534 0.373154 O\n0.373154 0.489181 0.694534 O\n0.694534 0.373154 0.489181 O\n0.873154 0.194534 0.989181 O\n0.989181 0.873154 0.194534 O\n0.194534 0.989181 0.873154 O\n0.189502 0.268138 0.506364 O\n0.506364 0.189502 0.268138 O\n0.268138 0.506364 0.189502 O\n0.006364 0.768138 0.689502 O\n0.689502 0.006364 0.768138 O\n0.768138 0.689502 0.006364 O\n0.810498 0.731862 0.493636 O\n0.493636 0.810498 0.731862 O\n0.731862 0.493636 0.810498 O\n0.993636 0.231862 0.310498 O\n0.310498 0.993636 0.231862 O\n0.231862 0.310498 0.993636 O\n0.180164 0.480546 0.418938 O\n0.418938 0.180164 0.480546 O\n0.480546 0.418938 0.180164 O\n0.918938 0.980546 0.680164 O\n0.680164 0.918938 0.980546 O\n0.980546 0.680164 0.918938 O\n0.819836 0.519454 0.581062 O\n0.581062 0.819836 0.519454 O\n0.519454 0.581062 0.819836 O\n0.081062 0.019454 0.319836 O\n0.319836 0.081062 0.019454 O\n0.019454 0.319836 0.081062 O\n0.189442 0.272963 0.713135 O\n0.713135 0.189442 0.272963 O\n0.272963 0.713135 0.189442 O\n0.213135 0.772963 0.689442 O\n0.689442 0.213135 0.772963 O\n0.772963 0.689442 0.213135 O\n0.810558 0.727037 0.286865 O\n0.286865 0.810558 0.727037 O\n0.727037 0.286865 0.810558 O\n0.786865 0.227037 0.310558 O\n0.310558 0.786865 0.227037 O\n0.227037 0.310558 0.786865 O\n0.170692 0.554541 0.525289 O\n0.525289 0.170692 0.554541 O\n0.554541 0.525289 0.170692 O\n0.025289 0.054541 0.670692 O\n0.670692 0.025289 0.054541 O\n0.054541 0.670692 0.025289 O\n0.829308 0.445459 0.474711 O\n0.474711 0.829308 0.445459 O\n0.445459 0.474711 0.829308 O\n0.974711 0.945459 0.329308 O\n0.329308 0.974711 0.945459 O\n0.945459 0.329308 0.974711 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
"Ca",
"I",
"O"
],
"chemical_system": "Ca-I-O",
"density": 4.2511377048976176,
"density_atomic": 0.07527456842759933,
"volume": 1514.4557103591715,
"volume_molar": 8.000232861902386,
"formula_full": "Ca30 I12 O72",
"formula_reduced": "Ca5(IO6)2",
"formula_anonymous": "A2B5C12",
"energy": -703.5592042500001,
"energy_per_atom": -6.1715719671052645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.09520425,
"band_gap": 2.6102000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.884000Z",
"spacegroup": 167
},
{
"id": "mp-759177",
"created_at": "2022-09-04T14:39:19.109933Z",
"structure_string": "Li6 Mn1 Co3 P6 O24\n1.0\n8.441181 0.000000 0.000000\n3.920651 7.510797 0.000000\n4.086062 2.354803 7.232733\nLi Mn Co P O\n6 1 3 6 24\ndirect\n0.976072 0.007729 0.986832 Li\n0.248274 0.646871 0.858261 Li\n0.524010 0.502663 0.495049 Li\n0.745178 0.348799 0.156457 Li\n0.341447 0.160857 0.730900 Li\n0.159300 0.741287 0.355977 Li\n0.146108 0.142493 0.149910 Mn\n0.854917 0.862190 0.851571 Co\n0.646447 0.647627 0.636622 Co\n0.351962 0.350579 0.350038 Co\n0.951800 0.550181 0.246136 P\n0.547885 0.252711 0.950919 P\n0.251678 0.947316 0.552202 P\n0.750794 0.045389 0.459959 P\n0.456508 0.750076 0.040623 P\n0.042043 0.462031 0.745159 P\n0.869463 0.514310 0.692428 O\n0.694468 0.885651 0.486347 O\n0.959325 0.729617 0.076951 O\n0.469014 0.704019 0.882163 O\n0.760648 0.570508 0.403677 O\n0.983036 0.384526 0.190368 O\n0.736455 0.093012 0.931484 O\n0.547762 0.420756 0.771289 O\n0.410668 0.754382 0.578816 O\n0.807667 0.011892 0.618717 O\n0.914442 0.066383 0.265347 O\n0.628439 0.800302 0.997590 O\n0.378670 0.197243 0.986702 O\n0.093476 0.930260 0.745247 O\n0.194928 0.968522 0.398756 O\n0.591041 0.239754 0.436723 O\n0.441302 0.588261 0.229118 O\n0.262839 0.911825 0.073977 O\n0.025882 0.617002 0.803234 O\n0.232814 0.442383 0.579016 O\n0.517854 0.307679 0.114953 O\n0.057754 0.267518 0.896131 O\n0.312038 0.112199 0.516585 O\n0.115589 0.512200 0.308767 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.0534731390058982,
"density_atomic": 0.08723049185370495,
"volume": 458.5552500046012,
"volume_molar": 6.903710654411748,
"formula_full": "Li6 Mn1 Co3 P6 O24",
"formula_reduced": "Li6MnCo3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -285.91330854,
"energy_per_atom": -7.1478327135,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -262.84330854,
"band_gap": 0.4883000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.886000Z",
"spacegroup": 1
}
]
}