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{
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{
"id": "mp-622901",
"created_at": "2022-09-04T14:47:28.553129Z",
"structure_string": "Co12 C26 S4 O24\n1.0\n4.700771 8.098159 0.000000\n-4.700771 8.098159 0.000000\n0.000000 7.142202 14.346705\nCo C S O\n12 26 4 24\ndirect\n0.973380 0.658883 0.350678 Co\n0.584130 0.832531 0.032610 Co\n0.444955 0.243487 0.877153 Co\n0.371300 0.103710 0.058828 Co\n0.656795 0.017846 0.062918 Co\n0.658883 0.973380 0.850678 Co\n0.103710 0.371300 0.558828 Co\n0.832531 0.584130 0.532610 Co\n0.731992 0.154505 0.881955 Co\n0.017846 0.656795 0.562918 Co\n0.154505 0.731992 0.381955 Co\n0.243487 0.444955 0.377153 Co\n0.955083 0.048244 0.853211 C\n0.257519 0.269535 0.354684 C\n0.753192 0.458939 0.522531 C\n0.180942 0.635366 0.602370 C\n0.277586 0.290689 0.097266 C\n0.098167 0.182600 0.565050 C\n0.769844 0.642468 0.036718 C\n0.911306 0.552137 0.310082 C\n0.552137 0.911306 0.810082 C\n0.805566 0.858917 0.328846 C\n0.722572 0.336585 0.896413 C\n0.056743 0.573490 0.459922 C\n0.290689 0.277586 0.597266 C\n0.182600 0.098167 0.065050 C\n0.858917 0.805566 0.828846 C\n0.458362 0.357703 0.383006 C\n0.458939 0.753192 0.022531 C\n0.269535 0.257519 0.854684 C\n0.635366 0.180942 0.102370 C\n0.868471 0.879535 0.067595 C\n0.357703 0.458362 0.883006 C\n0.573490 0.056743 0.959922 C\n0.879535 0.868471 0.567595 C\n0.336585 0.722572 0.396413 C\n0.048244 0.955083 0.353211 C\n0.642468 0.769844 0.536718 C\n0.657468 0.210220 0.757825 S\n0.210220 0.657468 0.257825 S\n0.900297 0.491450 0.663338 S\n0.491450 0.900297 0.163338 S\n0.373037 0.701258 0.016505 O\n0.101295 0.981464 0.831254 O\n0.870124 0.488304 0.279712 O\n0.991644 0.696082 0.814048 O\n0.488304 0.870124 0.779712 O\n0.891760 0.517868 0.038951 O\n0.056494 0.094258 0.070500 O\n0.416719 0.212570 0.623541 O\n0.094258 0.056494 0.570500 O\n0.459346 0.713865 0.407217 O\n0.212570 0.416719 0.123541 O\n0.623396 0.287055 0.129183 O\n0.696082 0.991644 0.314048 O\n0.701258 0.373037 0.516505 O\n0.786835 0.003844 0.570696 O\n0.713865 0.459346 0.907217 O\n0.269435 0.151249 0.340434 O\n0.598984 0.299547 0.384962 O\n0.151249 0.269435 0.840434 O\n0.517868 0.891760 0.538951 O\n0.299547 0.598984 0.884962 O\n0.287055 0.623396 0.629183 O\n0.003844 0.786835 0.070696 O\n0.981464 0.101295 0.331254 O\n",
"nsites": 66,
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-Co-O-S",
"density": 2.3285819619316364,
"density_atomic": 0.060423569457087864,
"volume": 1092.2889957183422,
"volume_molar": 9.96654254971954,
"formula_full": "Co12 C26 S4 O24",
"formula_reduced": "Co6C13(SO6)2",
"formula_anonymous": "A2B6C12D13",
"energy": -499.89522711,
"energy_per_atom": -7.574170107727273,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -461.73922711,
"band_gap": 1.6518000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.690000Z",
"spacegroup": 9
},
{
"id": "mp-1112919",
"created_at": "2022-09-04T14:47:29.701607Z",
"structure_string": "Cs2 Y1 Au1 Cl6\n1.0\n0.000000 5.437051 5.437051\n5.437051 0.000000 5.437051\n5.437051 5.437051 0.000000\nCs Y Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Au\n0.756154 0.243846 0.243846 Cl\n0.243846 0.243846 0.756154 Cl\n0.243846 0.756154 0.756154 Cl\n0.243846 0.756154 0.243846 Cl\n0.756154 0.243846 0.756154 Cl\n0.756154 0.756154 0.243846 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Cs-Y",
"density": 3.948665193085374,
"density_atomic": 0.031108551105048343,
"volume": 321.45502264736416,
"volume_molar": 19.35847394391415,
"formula_full": "Cs2 Y1 Au1 Cl6",
"formula_reduced": "Cs2YAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.38544664,
"energy_per_atom": -4.338544664,
"energy_above_hull": null,
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"band_gap": 2.2263,
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"updated_at": "2021-11-28T01:38:15.729000Z",
"spacegroup": 225
},
{
"id": "mp-1290720",
"created_at": "2022-09-04T14:47:30.324003Z",
"structure_string": "Li6 Mn8 Sn2 O16\n1.0\n1.867982 -2.742469 -5.299119\n-8.932270 -2.666656 -5.151704\n0.050451 3.282235 -5.282177\nLi Mn Sn O\n6 8 2 16\ndirect\n0.741292 0.249504 0.747940 Li\n0.259106 0.750482 0.251614 Li\n0.764340 0.236498 0.259927 Li\n0.236031 0.763471 0.739882 Li\n0.245992 0.253838 0.740948 Li\n0.753926 0.746119 0.259059 Li\n0.244627 0.248923 0.249361 Mn\n0.755573 0.751283 0.750512 Mn\n0.000313 0.999986 0.499846 Mn\n0.499588 0.500062 0.000026 Mn\n0.500218 0.000080 0.999917 Mn\n0.999884 0.500032 0.500008 Mn\n0.499417 0.499890 0.500527 Mn\n0.000131 0.999858 0.000117 Mn\n0.500148 0.999959 0.499893 Sn\n0.999720 0.499975 0.000133 Sn\n0.887240 0.390154 0.845714 O\n0.374237 0.882197 0.379375 O\n0.626276 0.117873 0.620488 O\n0.112228 0.609765 0.154507 O\n0.329481 0.387961 0.384538 O\n0.879379 0.885193 0.869619 O\n0.121015 0.114792 0.130204 O\n0.670035 0.612076 0.615674 O\n0.872150 0.373868 0.349397 O\n0.380696 0.875815 0.857056 O\n0.353287 0.378090 0.881410 O\n0.857705 0.880014 0.375101 O\n0.142624 0.120012 0.624799 O\n0.646159 0.621890 0.118745 O\n0.619659 0.124247 0.142892 O\n0.127524 0.626093 0.650773 O\n",
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"elements": [
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"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.722870706381513,
"density_atomic": 0.09338949274317665,
"volume": 342.6509670418788,
"volume_molar": 6.448413609613484,
"formula_full": "Li6 Mn8 Sn2 O16",
"formula_reduced": "Li3Mn4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -238.61927091,
"energy_per_atom": -7.4568522159375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.003000Z",
"spacegroup": 2
},
{
"id": "mp-1228586",
"created_at": "2022-09-04T14:47:28.619798Z",
"structure_string": "Ba2 Er2 Zn8 O13\n1.0\n3.197584 5.572188 0.000000\n-3.197584 5.572188 0.000000\n0.000000 0.115860 10.569836\nBa Er Zn O\n2 2 8 13\ndirect\n0.154127 0.154127 0.061736 Ba\n0.832979 0.832979 0.491250 Ba\n0.184418 0.184418 0.626141 Er\n0.832537 0.832537 0.142352 Er\n0.177889 0.608631 0.846692 Zn\n0.608631 0.177889 0.846692 Zn\n0.837850 0.328370 0.337056 Zn\n0.328370 0.837850 0.337056 Zn\n0.508813 0.508813 0.083195 Zn\n0.503353 0.503353 0.579600 Zn\n0.669562 0.669562 0.833529 Zn\n0.332476 0.332476 0.326431 Zn\n0.502385 0.502385 0.270167 O\n0.499731 0.499732 0.770289 O\n0.693653 0.170282 0.017097 O\n0.170282 0.693653 0.017097 O\n0.313374 0.840796 0.524455 O\n0.840796 0.313374 0.524455 O\n0.997429 0.505208 0.755561 O\n0.505208 0.997429 0.755561 O\n0.996082 0.503345 0.266311 O\n0.503345 0.996082 0.266311 O\n0.675129 0.675130 0.017938 O\n0.336640 0.336640 0.513029 O\n0.999041 0.999041 0.263997 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Zn",
"O"
],
"chemical_system": "Ba-Er-O-Zn",
"density": 5.909480147783417,
"density_atomic": 0.06637339636283267,
"volume": 376.65693440390726,
"volume_molar": 9.073124308841663,
"formula_full": "Ba2 Er2 Zn8 O13",
"formula_reduced": "Ba2Er2Zn8O13",
"formula_anonymous": "A2B2C8D13",
"energy": -146.74991449,
"energy_per_atom": -5.8699965796,
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"band_gap": 1.392,
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"updated_at": "2021-11-28T01:38:12.770000Z",
"spacegroup": 8
},
{
"id": "mp-1106325",
"created_at": "2022-09-04T14:47:28.653205Z",
"structure_string": "Ca1 Cu3 Pt4 O12\n1.0\n-3.808434 3.808434 3.808434\n3.808434 -3.808434 3.808434\n3.808434 3.808434 -3.808434\nCa Cu Pt O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.693427 0.833701 0.527128 O\n0.693427 0.166299 0.859726 O\n0.306573 0.833701 0.140274 O\n0.306573 0.166299 0.472872 O\n0.833701 0.527128 0.693427 O\n0.166299 0.859726 0.693427 O\n0.833701 0.140274 0.306573 O\n0.166299 0.472872 0.306573 O\n0.527128 0.693427 0.833701 O\n0.859726 0.693427 0.166299 O\n0.140274 0.306573 0.833701 O\n0.472872 0.306573 0.166299 O\n",
"nsites": 20,
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"elements": [
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"Pt",
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],
"chemical_system": "Ca-Cu-O-Pt",
"density": 9.041315103663004,
"density_atomic": 0.09051711495463625,
"volume": 220.95268955515476,
"volume_molar": 6.653040989008619,
"formula_full": "Ca1 Cu3 Pt4 O12",
"formula_reduced": "CaCu3(PtO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -120.89592317,
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"updated_at": "2021-11-28T01:38:09.591000Z",
"spacegroup": 204
},
{
"id": "mp-1175722",
"created_at": "2022-09-04T14:47:28.698470Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.896631 0.000000 0.000000\n-1.472674 -6.318716 0.000000\n-1.150205 0.136392 -7.672077\nLi Mn Co O\n9 2 5 16\ndirect\n0.121394 0.135712 0.384140 Li\n0.612568 0.616601 0.866173 Li\n0.353424 0.870556 0.615719 Li\n0.879076 0.376971 0.134387 Li\n0.639931 0.136636 0.387661 Li\n0.119156 0.618500 0.860489 Li\n0.886963 0.862541 0.624495 Li\n0.377919 0.380419 0.125881 Li\n0.997130 0.501521 0.500993 Li\n0.004073 0.000273 0.001958 Mn\n0.248035 0.747575 0.253129 Mn\n0.500342 0.502624 0.499960 Co\n0.754623 0.255872 0.741616 Co\n0.502680 0.997674 0.999082 Co\n0.756289 0.752791 0.256558 Co\n0.243799 0.251493 0.741156 Co\n0.827717 0.043129 0.186063 O\n0.317478 0.546180 0.683856 O\n0.074248 0.811340 0.423149 O\n0.563293 0.283584 0.931820 O\n0.298756 0.045389 0.165658 O\n0.794379 0.553619 0.684434 O\n0.542027 0.810186 0.412715 O\n0.060862 0.290973 0.936304 O\n0.441386 0.192261 0.566807 O\n0.957704 0.705927 0.082682 O\n0.710435 0.941428 0.844837 O\n0.195559 0.460712 0.309506 O\n0.929504 0.181990 0.576899 O\n0.435622 0.712424 0.068026 O\n0.175106 0.947626 0.819669 O\n0.678521 0.465474 0.314179 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1999346647040525,
"density_atomic": 0.11194488074191347,
"volume": 285.85496530006867,
"volume_molar": 5.379558868693529,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.5092749,
"energy_per_atom": -6.515914840625,
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"updated_at": "2021-11-28T01:38:14.351000Z",
"spacegroup": 1
},
{
"id": "mp-1046716",
"created_at": "2022-09-04T14:47:28.667382Z",
"structure_string": "V4 Zn4 Si4 O20\n1.0\n-3.274784 0.122555 4.046663\n3.555026 -0.036534 4.266546\n0.524801 12.868532 0.158051\nV Zn Si O\n4 4 4 20\ndirect\n0.249965 0.251756 0.749585 V\n0.999704 0.501591 0.499906 V\n0.749963 0.751774 0.249586 V\n0.499663 0.001503 0.999849 V\n0.363421 0.522451 0.139598 Zn\n0.863418 0.022445 0.639580 Zn\n0.136534 0.980666 0.359558 Zn\n0.636498 0.480539 0.859587 Zn\n0.936775 0.231229 0.121637 Si\n0.436789 0.731218 0.621674 Si\n0.562954 0.272809 0.377502 Si\n0.062908 0.772800 0.877479 Si\n0.645108 0.282394 0.065866 O\n0.145141 0.782402 0.565887 O\n0.854736 0.221617 0.433222 O\n0.354686 0.721541 0.933213 O\n0.954081 0.016444 0.212605 O\n0.454019 0.516440 0.712627 O\n0.545606 0.487926 0.286606 O\n0.045629 0.987927 0.786590 O\n0.495639 0.016230 0.330851 O\n0.995607 0.516153 0.830823 O\n0.003603 0.488468 0.167972 O\n0.503561 0.988411 0.668004 O\n0.331932 0.347496 0.464512 O\n0.831873 0.847298 0.964504 O\n0.167106 0.157125 0.034437 O\n0.667270 0.657086 0.534542 O\n0.965332 0.688606 0.364673 O\n0.465607 0.188047 0.864561 O\n0.532853 0.815938 0.134670 O\n0.032616 0.316055 0.634747 O\n",
"nsites": 32,
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"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-V-Zn",
"density": 4.081612300447952,
"density_atomic": 0.08761650491519274,
"volume": 365.2279902168431,
"volume_molar": 6.873294895555414,
"formula_full": "V4 Zn4 Si4 O20",
"formula_reduced": "VZnSiO5",
"formula_anonymous": "ABCD5",
"energy": -244.07534253,
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"spacegroup": 2
},
{
"id": "mp-758963",
"created_at": "2022-09-04T14:47:29.084853Z",
"structure_string": "Li4 Cr4 Co2 O12\n1.0\n0.649622 2.841904 -0.004659\n-2.932327 0.653137 11.353381\n6.174239 -2.910631 -0.023619\nLi Cr Co O\n4 4 2 12\ndirect\n0.019103 0.265547 0.039826 Li\n0.020095 0.764989 0.039277 Li\n0.314216 0.067930 0.627145 Li\n0.313280 0.567998 0.627316 Li\n0.007602 0.999474 0.007266 Cr\n0.331326 0.833664 0.659744 Cr\n0.002020 0.499643 0.006693 Cr\n0.326707 0.333750 0.659117 Cr\n0.666611 0.666433 0.333080 Co\n0.664879 0.166518 0.332954 Co\n0.525785 0.123293 0.038167 O\n0.518718 0.623259 0.037943 O\n0.809595 0.210227 0.628448 O\n0.814603 0.710218 0.628595 O\n0.164376 0.273746 0.345817 O\n0.174574 0.773737 0.346261 O\n0.166777 0.059872 0.321499 O\n0.159106 0.559616 0.320867 O\n0.844880 0.455844 0.693325 O\n0.849499 0.955722 0.694182 O\n0.483758 0.377625 0.972499 O\n0.489161 0.877567 0.973312 O\n",
"nsites": 22,
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"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.1097424073769515,
"density_atomic": 0.09979477008532803,
"volume": 220.4524343428942,
"volume_molar": 6.034525411352577,
"formula_full": "Li4 Cr4 Co2 O12",
"formula_reduced": "Li2Cr2CoO6",
"formula_anonymous": "AB2C2D6",
"energy": -165.08107579999998,
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"spacegroup": 12
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{
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{
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{
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}