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{
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"results": [
{
"id": "mp-2387",
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"structure_string": "Th4 Zn2\n1.0\n-3.817346 3.817346 2.786341\n3.817346 -3.817346 2.786341\n3.817346 3.817346 -2.786341\nTh Zn\n4 2\ndirect\n0.158149 0.658149 0.816297 Th\n0.658149 0.841851 0.500000 Th\n0.841851 0.341851 0.183703 Th\n0.341851 0.158149 0.500000 Th\n0.750000 0.750000 0.000000 Zn\n0.250000 0.250000 0.000000 Zn\n",
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{
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"structure_string": "Ba4 Nb2 W1 O12\n1.0\n9.687676 -2.936161 0.000000\n9.687676 2.936161 0.000000\n8.797778 0.000000 5.007115\nBa Nb W O\n4 2 1 12\ndirect\n0.289143 0.289143 0.289143 Ba\n0.711892 0.711892 0.711892 Ba\n0.135334 0.135334 0.135334 Ba\n0.865385 0.865385 0.865385 Ba\n0.001471 0.001471 0.001471 Nb\n0.423773 0.423773 0.423773 Nb\n0.580040 0.580040 0.580040 W\n0.296735 0.788933 0.788933 O\n0.788933 0.788933 0.296735 O\n0.788933 0.296735 0.788933 O\n0.712527 0.201508 0.201508 O\n0.201508 0.201508 0.712527 O\n0.201508 0.712527 0.201508 O\n0.125764 0.617525 0.617525 O\n0.617525 0.617525 0.125764 O\n0.617525 0.125764 0.617525 O\n0.864830 0.388588 0.388588 O\n0.388588 0.388588 0.864830 O\n0.388588 0.864830 0.388588 O\n",
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"formula_full": "Ba4 Nb2 W1 O12",
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"spacegroup": 160
},
{
"id": "mp-1042984",
"created_at": "2022-09-04T14:46:23.619759Z",
"structure_string": "Ca2 Sb4 O10\n1.0\n2.047208 -5.595151 0.000000\n2.047208 5.595151 0.000000\n0.000000 0.000000 12.913096\nCa Sb O\n2 4 10\ndirect\n0.093606 0.906394 0.750000 Ca\n0.906394 0.093606 0.250000 Ca\n0.794371 0.205629 0.601655 Sb\n0.205629 0.794371 0.398345 Sb\n0.205629 0.794371 0.101655 Sb\n0.794371 0.205629 0.898345 Sb\n0.287218 0.712782 0.250000 O\n0.712782 0.287218 0.750000 O\n0.757071 0.242929 0.082961 O\n0.242929 0.757071 0.917039 O\n0.242929 0.757071 0.582961 O\n0.757071 0.242929 0.417039 O\n0.959166 0.040834 0.626791 O\n0.040834 0.959166 0.373209 O\n0.959166 0.040834 0.873209 O\n0.040834 0.959166 0.126791 O\n",
"nsites": 16,
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"elements": [
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"Sb",
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"density": 4.081904488007764,
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"volume": 295.8245121580996,
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"formula_full": "Ca2 Sb4 O10",
"formula_reduced": "CaSb2O5",
"formula_anonymous": "AB2C5",
"energy": -102.20998605,
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"updated_at": "2021-11-28T01:37:35.086000Z",
"spacegroup": 63
},
{
"id": "mp-1041443",
"created_at": "2022-09-04T14:46:23.657484Z",
"structure_string": "Cr8 O18\n1.0\n8.438710 0.000000 0.000000\n0.000000 8.438710 0.000000\n0.000000 0.000000 5.362965\nCr O\n8 18\ndirect\n0.716385 0.407389 0.389966 Cr\n0.407389 0.283615 0.610034 Cr\n0.907389 0.783615 0.389966 Cr\n0.216385 0.907389 0.610034 Cr\n0.283615 0.592611 0.389966 Cr\n0.092611 0.216385 0.389966 Cr\n0.783615 0.092611 0.610034 Cr\n0.592611 0.716385 0.610034 Cr\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.581501 0.728703 0.907883 O\n0.771297 0.081501 0.907883 O\n0.228703 0.918499 0.907883 O\n0.418499 0.271297 0.907883 O\n0.918499 0.771297 0.092117 O\n0.728703 0.418499 0.092117 O\n0.271297 0.581501 0.092117 O\n0.081501 0.228703 0.092117 O\n0.217550 0.391510 0.511177 O\n0.108490 0.717550 0.511177 O\n0.891510 0.282450 0.511177 O\n0.782450 0.608490 0.511177 O\n0.717550 0.891510 0.488823 O\n0.391510 0.782450 0.488823 O\n0.608490 0.217550 0.488823 O\n0.282450 0.108490 0.488823 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.06807948479352159,
"volume": 381.90653291304204,
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"formula_full": "Cr8 O18",
"formula_reduced": "Cr4O9",
"formula_anonymous": "A4B9",
"energy": -210.35578708,
"energy_per_atom": -8.090607195384615,
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"updated_at": "2021-11-28T01:37:31.777000Z",
"spacegroup": 85
},
{
"id": "mp-772556",
"created_at": "2022-09-04T14:46:23.686817Z",
"structure_string": "Li14 Cr4 P14 O48\n1.0\n5.058555 0.000000 0.000000\n0.000000 12.130681 0.000000\n0.000000 1.658872 14.979339\nLi Cr P O\n14 4 14 48\ndirect\n0.265163 0.482205 0.054930 Li\n0.179022 0.109647 0.132972 Li\n0.734837 0.982205 0.054930 Li\n0.820978 0.609647 0.132972 Li\n0.833825 0.434227 0.404231 Li\n0.166175 0.934227 0.404231 Li\n0.289798 0.250000 0.500000 Li\n0.710202 0.750000 0.500000 Li\n0.833825 0.065773 0.595769 Li\n0.166175 0.565773 0.595769 Li\n0.179022 0.390353 0.867028 Li\n0.265163 0.017795 0.945070 Li\n0.820978 0.890353 0.867028 Li\n0.734837 0.517795 0.945070 Li\n0.373332 0.293236 0.285574 Cr\n0.626668 0.793236 0.285574 Cr\n0.373332 0.206764 0.714426 Cr\n0.626668 0.706764 0.714426 Cr\n0.564443 0.250000 0.000000 P\n0.435557 0.750000 0.000000 P\n0.874729 0.343651 0.140817 P\n0.125271 0.843651 0.140817 P\n0.622036 0.050292 0.267566 P\n0.377964 0.550292 0.267566 P\n0.860134 0.190415 0.394387 P\n0.139866 0.690415 0.394387 P\n0.860134 0.309585 0.605613 P\n0.139866 0.809585 0.605613 P\n0.622036 0.449708 0.732434 P\n0.377964 0.949708 0.732434 P\n0.874729 0.156349 0.859183 P\n0.125271 0.656349 0.859183 P\n0.413777 0.142103 0.015442 O\n0.586223 0.642103 0.015442 O\n0.770780 0.247623 0.081528 O\n0.873344 0.452640 0.080342 O\n0.229220 0.747623 0.081528 O\n0.126656 0.952640 0.080342 O\n0.148914 0.299777 0.170818 O\n0.735905 0.025709 0.180635 O\n0.687861 0.342364 0.219242 O\n0.851086 0.799777 0.170818 O\n0.264095 0.525709 0.180635 O\n0.388679 0.132845 0.258185 O\n0.312139 0.842364 0.219242 O\n0.611321 0.632845 0.258185 O\n0.862478 0.108549 0.317787 O\n0.137522 0.608549 0.317787 O\n0.051894 0.285803 0.363014 O\n0.447399 0.447057 0.333799 O\n0.576916 0.237093 0.400766 O\n0.948106 0.785803 0.363014 O\n0.552601 0.947057 0.333799 O\n0.423084 0.737093 0.400766 O\n0.960643 0.124456 0.478703 O\n0.039357 0.624456 0.478703 O\n0.960643 0.375544 0.521297 O\n0.039357 0.875544 0.521297 O\n0.576916 0.262907 0.599234 O\n0.447399 0.052943 0.666201 O\n0.051894 0.214197 0.636986 O\n0.423084 0.762907 0.599234 O\n0.552601 0.552943 0.666201 O\n0.948106 0.714197 0.636986 O\n0.862478 0.391451 0.682213 O\n0.137522 0.891451 0.682213 O\n0.388679 0.367155 0.741815 O\n0.687861 0.157636 0.780758 O\n0.611321 0.867155 0.741815 O\n0.735905 0.474291 0.819365 O\n0.148914 0.200223 0.829182 O\n0.312139 0.657636 0.780758 O\n0.264095 0.974291 0.819365 O\n0.851086 0.700223 0.829182 O\n0.873344 0.047360 0.919658 O\n0.770780 0.252377 0.918472 O\n0.126656 0.547360 0.919658 O\n0.229220 0.752377 0.918472 O\n0.413777 0.357897 0.984558 O\n0.586223 0.857897 0.984558 O\n",
"nsites": 80,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.722008804353001,
"density_atomic": 0.08703334572982768,
"volume": 919.1879196318516,
"volume_molar": 6.919348796143222,
"formula_full": "Li14 Cr4 P14 O48",
"formula_reduced": "Li7Cr2P7O24",
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"energy": -589.07248823,
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"spacegroup": 13
},
{
"id": "mp-1188462",
"created_at": "2022-09-04T14:46:23.687618Z",
"structure_string": "Ta10 Ga6\n1.0\n6.779823 0.000000 0.000000\n-3.389911 3.389911 5.909900\n0.000000 -6.779823 0.000000\nTa Ga\n10 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.504944 0.687540 0.682595 Ta\n0.182595 0.687540 0.004944 Ta\n0.682595 0.687540 0.182595 Ta\n0.004944 0.687540 0.504944 Ta\n0.495056 0.312460 0.317405 Ta\n0.817405 0.312460 0.995056 Ta\n0.317405 0.312460 0.817405 Ta\n0.995056 0.312460 0.495056 Ta\n0.750000 0.500000 0.750000 Ga\n0.250000 0.500000 0.250000 Ga\n0.866236 0.000000 0.633764 Ga\n0.133764 0.000000 0.366236 Ga\n0.633764 0.000000 0.133764 Ga\n0.366236 0.000000 0.866236 Ga\n",
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"elements": [
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"volume": 271.6544628759633,
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"formula_full": "Ta10 Ga6",
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{
"id": "mp-24705",
"created_at": "2022-09-04T14:46:23.688624Z",
"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.424534 0.000000 0.000000\n3.201779 5.748892 0.000000\n3.203970 0.277179 5.911411\nSr Ca B H Cl O\n1 1 5 2 1 10\ndirect\n0.675526 0.376564 0.292742 Sr\n0.564605 0.831712 0.744706 Ca\n0.267375 0.389847 0.168104 B\n0.029225 0.354882 0.619671 B\n0.167331 0.502493 0.831931 B\n0.628885 0.276594 0.779040 B\n0.050443 0.947518 0.738972 B\n0.697800 0.898883 0.247075 H\n0.956734 0.833554 0.272340 H\n0.342804 0.864511 0.203747 Cl\n0.526490 0.335820 0.016720 O\n0.766022 0.926705 0.335844 O\n0.220303 0.386800 0.389693 O\n0.150859 0.105419 0.698084 O\n0.778542 0.410483 0.616813 O\n0.970204 0.515946 0.774622 O\n0.208863 0.721490 0.773214 O\n0.077728 0.462752 0.089235 O\n0.422929 0.313548 0.720791 O\n0.802312 0.020148 0.756755 O\n",
"nsites": 20,
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"elements": [
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"B",
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],
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"density": 2.8841555265529317,
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"volume": 218.33177081393464,
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"formula_full": "Sr1 Ca1 B5 H2 Cl1 O10",
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"energy": -150.8084919,
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{
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"structure_string": "F4\n1.0\n1.640308 2.751279 0.000000\n-1.640308 2.751279 0.000000\n0.000000 1.535578 7.090378\nF\n4\ndirect\n0.494965 0.494965 0.599142 F\n0.050246 0.050246 0.900882 F\n0.505035 0.505035 0.400858 F\n0.949754 0.949754 0.099118 F\n",
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{
"id": "mp-21525",
"created_at": "2022-09-04T14:46:23.969829Z",
"structure_string": "Rb16 Pb16\n1.0\n-6.072982 6.072982 9.954028\n6.072982 -6.072982 9.954028\n6.072982 6.072982 -9.954028\nRb Pb\n16 16\ndirect\n0.125000 0.238900 0.613900 Rb\n0.988900 0.875000 0.613900 Rb\n0.261100 0.375000 0.386100 Rb\n0.625000 0.511100 0.386100 Rb\n0.625000 0.011100 0.886100 Rb\n0.761100 0.375000 0.886100 Rb\n0.488900 0.875000 0.113900 Rb\n0.125000 0.738900 0.113900 Rb\n0.629213 0.629213 0.758426 Rb\n0.379213 0.120787 0.500000 Rb\n0.620787 0.879213 0.500000 Rb\n0.870787 0.870787 0.241574 Rb\n0.120787 0.620787 0.741574 Rb\n0.370787 0.129213 0.000000 Rb\n0.129213 0.370787 0.000000 Rb\n0.879213 0.379213 0.258426 Rb\n0.942398 0.117642 0.946433 Pb\n0.867642 0.421209 0.675244 Pb\n0.745965 0.192398 0.324756 Pb\n0.307602 0.754035 0.675244 Pb\n0.078791 0.632358 0.324756 Pb\n0.504035 0.328791 0.946433 Pb\n0.382358 0.557602 0.053567 Pb\n0.171209 0.995965 0.053567 Pb\n0.807602 0.132358 0.553567 Pb\n0.882358 0.828791 0.824756 Pb\n0.004035 0.057602 0.175244 Pb\n0.442398 0.495965 0.824756 Pb\n0.671209 0.617642 0.175244 Pb\n0.245965 0.921209 0.553567 Pb\n0.367642 0.692398 0.446433 Pb\n0.578791 0.254035 0.446433 Pb\n",
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"elements": [
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"volume": 1468.4624212688138,
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"formula_full": "Rb16 Pb16",
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},
{
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{
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{
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}