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{
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"results": [
{
"id": "mp-1218514",
"created_at": "2022-09-04T14:45:39.061002Z",
"structure_string": "Sr3 Ce1 Mn4 O12\n1.0\n-3.897559 3.897559 3.897559\n3.897559 -3.897559 3.897559\n3.897559 3.897559 -3.897559\nSr Ce Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.516517 0.758259 0.758259 O\n0.000000 0.241741 0.758259 O\n0.000000 0.758259 0.241741 O\n0.483483 0.241741 0.241741 O\n0.758259 0.000000 0.241741 O\n0.241741 0.483483 0.241741 O\n0.241741 0.000000 0.758259 O\n0.758259 0.516517 0.758259 O\n0.758259 0.758259 0.516517 O\n0.241741 0.241741 0.483483 O\n0.241741 0.758259 0.000000 O\n0.758259 0.241741 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 236.83074747873223,
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"formula_full": "Sr3 Ce1 Mn4 O12",
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"energy": -159.75697929,
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"updated_at": "2021-11-28T01:37:19.781000Z",
"spacegroup": 229
},
{
"id": "mp-1214536",
"created_at": "2022-09-04T14:45:39.082193Z",
"structure_string": "Ba6 Ho2 Ru4 O18\n1.0\n2.977427 -5.157054 0.000000\n2.977427 5.157054 0.000000\n0.000000 0.000000 14.575577\nBa Ho Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.093713 Ba\n0.666667 0.333333 0.906287 Ba\n0.666667 0.333333 0.593713 Ba\n0.333333 0.666667 0.406287 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.663787 Ru\n0.666667 0.333333 0.336213 Ru\n0.666667 0.333333 0.163787 Ru\n0.333333 0.666667 0.836213 Ru\n0.175950 0.351899 0.587531 O\n0.824050 0.648101 0.412469 O\n0.648101 0.824050 0.587531 O\n0.824050 0.648101 0.087531 O\n0.351899 0.175950 0.412469 O\n0.175950 0.351899 0.912469 O\n0.175950 0.824050 0.587531 O\n0.351899 0.175950 0.087531 O\n0.824050 0.175950 0.412469 O\n0.648101 0.824050 0.912469 O\n0.824050 0.175950 0.087531 O\n0.175950 0.824050 0.912469 O\n0.510316 0.020632 0.250000 O\n0.489684 0.979368 0.750000 O\n0.979368 0.489684 0.250000 O\n0.020632 0.510316 0.750000 O\n0.510316 0.489684 0.250000 O\n0.489684 0.510316 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Ru",
"O"
],
"chemical_system": "Ba-Ho-O-Ru",
"density": 6.848632257532012,
"density_atomic": 0.0670228207323432,
"volume": 447.608734938291,
"volume_molar": 8.985209357346394,
"formula_full": "Ba6 Ho2 Ru4 O18",
"formula_reduced": "Ba3HoRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -226.03225255,
"energy_per_atom": -7.534408418333333,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:03.559000Z",
"spacegroup": 194
},
{
"id": "mp-759052",
"created_at": "2022-09-04T14:45:38.921062Z",
"structure_string": "Li8 Mn12 F32\n1.0\n11.830554 0.000000 0.000000\n0.000000 6.705961 0.000000\n0.000000 1.068431 8.863869\nLi Mn F\n8 12 32\ndirect\n0.613578 0.106573 0.069772 Li\n0.886422 0.606573 0.069772 Li\n0.422803 0.305073 0.403856 Li\n0.077197 0.805073 0.403856 Li\n0.922803 0.194927 0.596144 Li\n0.577197 0.694927 0.596144 Li\n0.113578 0.393427 0.930228 Li\n0.386422 0.893427 0.930228 Li\n0.391834 0.356719 0.062679 Mn\n0.108166 0.856719 0.062679 Mn\n0.090603 0.319921 0.265866 Mn\n0.409397 0.819921 0.265866 Mn\n0.696863 0.354819 0.342779 Mn\n0.803137 0.854819 0.342779 Mn\n0.196863 0.145181 0.657221 Mn\n0.303137 0.645181 0.657221 Mn\n0.590603 0.180079 0.734134 Mn\n0.909397 0.680079 0.734134 Mn\n0.891834 0.143281 0.937321 Mn\n0.608166 0.643281 0.937321 Mn\n0.582794 0.386881 0.100455 F\n0.215833 0.363702 0.095795 F\n0.956134 0.340477 0.093651 F\n0.917206 0.886881 0.100455 F\n0.284167 0.863702 0.095795 F\n0.543866 0.840477 0.093651 F\n0.718044 0.089701 0.223928 F\n0.095183 0.021048 0.253277 F\n0.781956 0.589701 0.223928 F\n0.415391 0.125301 0.256460 F\n0.404817 0.521048 0.253277 F\n0.084609 0.625301 0.256460 F\n0.806585 0.153918 0.469780 F\n0.566540 0.256726 0.495550 F\n0.693415 0.653918 0.469780 F\n0.933460 0.756726 0.495550 F\n0.066540 0.243274 0.504450 F\n0.306585 0.346082 0.530220 F\n0.433460 0.743274 0.504450 F\n0.193415 0.846082 0.530220 F\n0.915391 0.374699 0.743540 F\n0.595183 0.478952 0.746723 F\n0.584609 0.874699 0.743540 F\n0.218044 0.410299 0.776072 F\n0.904817 0.978952 0.746723 F\n0.281956 0.910299 0.776072 F\n0.456134 0.159523 0.906349 F\n0.715833 0.136298 0.904205 F\n0.082794 0.113119 0.899545 F\n0.043866 0.659523 0.906349 F\n0.784167 0.636298 0.904205 F\n0.417206 0.613119 0.899545 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.123431578679075,
"density_atomic": 0.07394586764640206,
"volume": 703.2171188883215,
"volume_molar": 8.143985528436781,
"formula_full": "Li8 Mn12 F32",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -340.30813481,
"energy_per_atom": -6.544387207884616,
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"energy_uncorrected": -305.50813481,
"band_gap": 2.5012000000000003,
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"is_magnetic": true,
"total_magnetization": 60.0437688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.302000Z",
"spacegroup": 14
},
{
"id": "mp-1195849",
"created_at": "2022-09-04T14:45:38.924870Z",
"structure_string": "Na8 Zn12 P16 O48\n1.0\n8.520126 0.000000 0.000000\n0.000000 12.472767 0.000000\n0.000000 0.000000 12.931017\nNa Zn P O\n8 12 16 48\ndirect\n0.270649 0.963852 0.931632 Na\n0.770649 0.536148 0.568368 Na\n0.729351 0.463852 0.068368 Na\n0.229351 0.036148 0.431632 Na\n0.729351 0.036148 0.068368 Na\n0.229351 0.463852 0.431632 Na\n0.270649 0.536148 0.931632 Na\n0.770649 0.963852 0.568368 Na\n0.425235 0.250000 0.932431 Zn\n0.925235 0.250000 0.567569 Zn\n0.574765 0.750000 0.067569 Zn\n0.074765 0.750000 0.432431 Zn\n0.086743 0.430634 0.162291 Zn\n0.586743 0.069366 0.337709 Zn\n0.913257 0.930634 0.837709 Zn\n0.413257 0.569366 0.662291 Zn\n0.913257 0.569366 0.837709 Zn\n0.413257 0.930634 0.662291 Zn\n0.086743 0.069366 0.162291 Zn\n0.586743 0.430634 0.337709 Zn\n0.032555 0.250000 0.994637 P\n0.532555 0.250000 0.505363 P\n0.967445 0.750000 0.005363 P\n0.467445 0.750000 0.494637 P\n0.559490 0.250000 0.163541 P\n0.059490 0.250000 0.336459 P\n0.440510 0.750000 0.836459 P\n0.940510 0.750000 0.663541 P\n0.620751 0.078243 0.808377 P\n0.120751 0.421757 0.691623 P\n0.379249 0.578243 0.191623 P\n0.879249 0.921757 0.308377 P\n0.379249 0.921757 0.191623 P\n0.879249 0.578243 0.308377 P\n0.620751 0.421757 0.808377 P\n0.120751 0.078243 0.691623 P\n0.465114 0.111372 0.863147 O\n0.965114 0.388628 0.636853 O\n0.534886 0.611372 0.136853 O\n0.034886 0.888628 0.363147 O\n0.534886 0.888628 0.136853 O\n0.034886 0.611372 0.363147 O\n0.465114 0.388628 0.863147 O\n0.965114 0.111372 0.636853 O\n0.582401 0.250000 0.044796 O\n0.082401 0.250000 0.455204 O\n0.417599 0.750000 0.955204 O\n0.917599 0.750000 0.544796 O\n0.210934 0.250000 0.978018 O\n0.710934 0.250000 0.521982 O\n0.789066 0.750000 0.021982 O\n0.289066 0.750000 0.478018 O\n0.909418 0.527309 0.201054 O\n0.409418 0.972691 0.298946 O\n0.090582 0.027309 0.798946 O\n0.590582 0.472691 0.701054 O\n0.090582 0.472691 0.798946 O\n0.590582 0.027309 0.701054 O\n0.909418 0.972691 0.201054 O\n0.409418 0.527309 0.298946 O\n0.977340 0.354395 0.050081 O\n0.477340 0.145605 0.449919 O\n0.022660 0.854395 0.949919 O\n0.522660 0.645605 0.550081 O\n0.022660 0.645605 0.949919 O\n0.522660 0.854395 0.550081 O\n0.977340 0.145605 0.050081 O\n0.477340 0.354395 0.449919 O\n0.280322 0.504768 0.117827 O\n0.780322 0.995232 0.382173 O\n0.719678 0.004768 0.882173 O\n0.219678 0.495232 0.617827 O\n0.719678 0.495232 0.882173 O\n0.219678 0.004768 0.617827 O\n0.280322 0.995232 0.117827 O\n0.780322 0.504768 0.382173 O\n0.633211 0.353807 0.209313 O\n0.133211 0.146193 0.290687 O\n0.366789 0.853807 0.790687 O\n0.866789 0.646193 0.709313 O\n0.366789 0.646193 0.790687 O\n0.866789 0.853807 0.709313 O\n0.633211 0.146193 0.209313 O\n0.133211 0.353807 0.290687 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.6975855932724104,
"density_atomic": 0.06112766076580909,
"volume": 1374.1733111924386,
"volume_molar": 9.851744176947797,
"formula_full": "Na8 Zn12 P16 O48",
"formula_reduced": "Na2Zn3(PO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -525.02642956,
"energy_per_atom": -6.250314637619048,
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"updated_at": "2021-11-28T01:37:07.931000Z",
"spacegroup": 62
},
{
"id": "mp-766548",
"created_at": "2022-09-04T14:45:38.929611Z",
"structure_string": "Li4 Ti11 O24\n1.0\n5.056663 0.000000 0.000000\n0.006609 8.916226 0.000000\n0.019588 0.007522 9.645767\nLi Ti O\n4 11 24\ndirect\n0.523934 0.082848 0.647971 Li\n0.436780 0.252273 0.034686 Li\n0.066339 0.250702 0.538536 Li\n0.066206 0.915470 0.538619 Li\n0.977230 0.750235 0.136571 Ti\n0.973702 0.419273 0.141092 Ti\n0.986662 0.079202 0.140409 Ti\n0.534226 0.756009 0.644165 Ti\n0.522686 0.411795 0.642011 Ti\n0.492951 0.246423 0.369932 Ti\n0.492907 0.917165 0.365328 Ti\n0.470897 0.584713 0.363762 Ti\n0.006013 0.246884 0.851370 Ti\n0.032832 0.920989 0.858225 Ti\n0.042452 0.583192 0.862580 Ti\n0.830561 0.080733 0.779670 O\n0.812950 0.749057 0.777999 O\n0.803765 0.418393 0.779389 O\n0.814574 0.581359 0.040531 O\n0.815625 0.919271 0.040679 O\n0.804473 0.249441 0.039963 O\n0.673763 0.583270 0.537296 O\n0.698137 0.907443 0.531403 O\n0.699786 0.259493 0.533624 O\n0.696830 0.084510 0.277404 O\n0.682106 0.418987 0.275231 O\n0.678728 0.746877 0.274653 O\n0.278073 0.266744 0.715390 O\n0.283346 0.900572 0.715170 O\n0.311951 0.583468 0.725218 O\n0.299201 0.756386 0.459481 O\n0.297301 0.409523 0.459900 O\n0.290923 0.084668 0.449657 O\n0.195195 0.413361 0.963230 O\n0.192560 0.747775 0.963415 O\n0.204156 0.088766 0.961348 O\n0.205326 0.251538 0.210483 O\n0.184553 0.914852 0.223234 O\n0.180121 0.583007 0.227814 O\n",
"nsites": 39,
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"elements": [
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"Ti",
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],
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"density_atomic": 0.0896773488844462,
"volume": 434.8924280785048,
"volume_molar": 6.715342095761364,
"formula_full": "Li4 Ti11 O24",
"formula_reduced": "Li4Ti11O24",
"formula_anonymous": "A4B11C24",
"energy": -342.19218645,
"energy_per_atom": -8.774158626923077,
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"updated_at": "2021-11-28T01:37:04.204000Z",
"spacegroup": 1
},
{
"id": "mp-1043362",
"created_at": "2022-09-04T14:45:38.994979Z",
"structure_string": "Ta4 O10\n1.0\n12.581983 0.000000 0.000000\n0.000000 5.395156 -1.906789\n0.000000 0.000000 3.813578\nTa O\n4 10\ndirect\n0.145582 0.917411 0.958705 Ta\n0.354418 0.082589 0.541295 Ta\n0.645582 0.082589 0.541295 Ta\n0.854418 0.917411 0.958705 Ta\n0.000000 0.028919 0.014460 O\n0.137908 0.596134 0.798066 O\n0.185072 0.988619 0.494309 O\n0.314928 0.011379 0.005690 O\n0.362092 0.403866 0.701934 O\n0.500000 0.971081 0.485540 O\n0.637908 0.403866 0.701934 O\n0.862092 0.596134 0.798066 O\n0.685072 0.011379 0.005690 O\n0.814928 0.988619 0.494309 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.669049445014232,
"density_atomic": 0.054080699628460766,
"volume": 258.8723906343899,
"volume_molar": 11.135471251985727,
"formula_full": "Ta4 O10",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
"energy": -140.62063864,
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"spacegroup": 63
},
{
"id": "mp-1175254",
"created_at": "2022-09-04T14:45:39.037390Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.960577 0.000000 0.000000\n0.363674 5.981506 0.000000\n0.377366 2.903796 12.255201\nLi Mn Co O\n7 4 1 12\ndirect\n0.002231 0.488417 0.011064 Li\n0.499239 0.329879 0.834514 Li\n0.499322 0.666522 0.166376 Li\n0.997175 0.842263 0.324638 Li\n0.501768 0.003226 0.499635 Li\n0.999951 0.169046 0.664555 Li\n0.500096 0.167323 0.167729 Li\n0.003989 0.004156 0.008568 Mn\n0.996626 0.330611 0.327158 Mn\n0.504874 0.837112 0.833254 Mn\n0.999782 0.663964 0.664277 Mn\n0.490633 0.495336 0.498756 Co\n0.482368 0.219677 0.000749 O\n0.036456 0.071443 0.841696 O\n0.003754 0.414761 0.179310 O\n0.478106 0.551473 0.340365 O\n0.030852 0.733252 0.502322 O\n0.535455 0.906559 0.671036 O\n0.521252 0.781022 0.995744 O\n0.967114 0.594364 0.828363 O\n0.995803 0.919993 0.155699 O\n0.518559 0.114821 0.334570 O\n0.966259 0.268957 0.491910 O\n0.468334 0.425821 0.657714 O\n",
"nsites": 24,
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],
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"volume": 217.02378933575616,
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"formula_full": "Li7 Mn4 Co1 O12",
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{
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