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{
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"results": [
{
"id": "mp-761165",
"created_at": "2022-09-04T14:43:57.591946Z",
"structure_string": "Li6 Mn6 O2 F14\n1.0\n-0.107056 4.379297 4.377523\n8.855873 -0.114112 -0.100204\n-0.007020 4.475881 -4.474239\nLi Mn O F\n6 6 2 14\ndirect\n0.999082 0.999541 0.999960 Li\n0.499087 0.499544 0.499957 Li\n0.516860 0.258510 0.000091 Li\n0.016857 0.758505 0.500087 Li\n0.245681 0.622796 0.999997 Li\n0.745691 0.122798 0.499995 Li\n0.486855 0.873145 0.739300 Mn\n0.984932 0.373937 0.762376 Mn\n0.247113 0.113070 0.499035 Mn\n0.986824 0.373125 0.239335 Mn\n0.484924 0.873922 0.262332 Mn\n0.747087 0.613066 0.999057 Mn\n0.770854 0.385485 0.000226 O\n0.270857 0.885496 0.500224 O\n0.729854 0.864810 0.000341 F\n0.229857 0.364822 0.500331 F\n0.249124 0.385815 0.999995 F\n0.749127 0.885811 0.499973 F\n0.010481 0.624599 0.761171 F\n0.510493 0.124597 0.261159 F\n0.009078 0.623275 0.237643 F\n0.509105 0.123292 0.737647 F\n0.495477 0.629246 0.763138 F\n0.995468 0.129247 0.263128 F\n0.495757 0.629558 0.236668 F\n0.995745 0.129558 0.736665 F\n0.258866 0.866213 0.000086 F\n0.758858 0.366217 0.500083 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.2032463062870895,
"density_atomic": 0.08070685504154856,
"volume": 346.93459416285475,
"volume_molar": 7.461746287722093,
"formula_full": "Li6 Mn6 O2 F14",
"formula_reduced": "Li3Mn3OF7",
"formula_anonymous": "AB3C3D7",
"energy": -182.93454673,
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"updated_at": "2021-11-28T01:36:42.879000Z",
"spacegroup": 160
},
{
"id": "mp-1245361",
"created_at": "2022-09-04T14:43:52.183146Z",
"structure_string": "Li56 Ir8 N32\n1.0\n9.786406 0.000000 0.000000\n0.000000 9.786406 0.000000\n0.000000 0.000000 9.786406\nLi Ir N\n56 8 32\ndirect\n0.366328 0.633672 0.133672 Li\n0.633672 0.133672 0.366328 Li\n0.133672 0.366328 0.633672 Li\n0.866328 0.866328 0.866328 Li\n0.633672 0.366328 0.866328 Li\n0.366328 0.866328 0.633672 Li\n0.866328 0.633672 0.366328 Li\n0.133672 0.133672 0.133672 Li\n0.367529 0.631154 0.384207 Li\n0.632471 0.131154 0.115793 Li\n0.132471 0.368846 0.884207 Li\n0.867529 0.868846 0.615793 Li\n0.384207 0.367529 0.631154 Li\n0.115793 0.632471 0.131154 Li\n0.884207 0.132471 0.368846 Li\n0.615793 0.867529 0.868846 Li\n0.631154 0.384207 0.367529 Li\n0.131154 0.115793 0.632471 Li\n0.368846 0.884207 0.132471 Li\n0.868846 0.615793 0.867529 Li\n0.632471 0.368846 0.615793 Li\n0.367529 0.868846 0.884207 Li\n0.867529 0.631154 0.115793 Li\n0.132471 0.131154 0.384207 Li\n0.615793 0.632471 0.368846 Li\n0.884207 0.367529 0.868846 Li\n0.115793 0.867529 0.631154 Li\n0.384207 0.132471 0.131154 Li\n0.368846 0.615793 0.632471 Li\n0.868846 0.884207 0.367529 Li\n0.631154 0.115793 0.867529 Li\n0.131154 0.384207 0.132471 Li\n0.393401 0.866330 0.382353 Li\n0.606599 0.366330 0.117647 Li\n0.106599 0.133670 0.882353 Li\n0.893401 0.633670 0.617647 Li\n0.382353 0.393401 0.866330 Li\n0.117647 0.606599 0.366330 Li\n0.882353 0.106599 0.133670 Li\n0.617647 0.893401 0.633670 Li\n0.866330 0.382353 0.393401 Li\n0.366330 0.117647 0.606599 Li\n0.133670 0.882353 0.106599 Li\n0.633670 0.617647 0.893401 Li\n0.606599 0.133670 0.617647 Li\n0.393401 0.633670 0.882353 Li\n0.893401 0.866330 0.117647 Li\n0.106599 0.366330 0.382353 Li\n0.617647 0.606599 0.133670 Li\n0.882353 0.393401 0.633670 Li\n0.117647 0.893401 0.866330 Li\n0.382353 0.106599 0.366330 Li\n0.133670 0.617647 0.606599 Li\n0.633670 0.882353 0.393401 Li\n0.866330 0.117647 0.893401 Li\n0.366330 0.382353 0.106599 Li\n0.127037 0.872963 0.372963 Ir\n0.872963 0.372963 0.127037 Ir\n0.372963 0.127037 0.872963 Ir\n0.627037 0.627037 0.627037 Ir\n0.872963 0.127037 0.627037 Ir\n0.127037 0.627037 0.872963 Ir\n0.627037 0.872963 0.127037 Ir\n0.372963 0.372963 0.372963 Ir\n0.243739 0.756261 0.256261 N\n0.756261 0.256261 0.243739 N\n0.256261 0.243739 0.756261 N\n0.743739 0.743739 0.743739 N\n0.756261 0.243739 0.743739 N\n0.243739 0.743739 0.756261 N\n0.743739 0.756261 0.243739 N\n0.256261 0.256261 0.256261 N\n0.015577 0.993097 0.253816 N\n0.984423 0.493097 0.246184 N\n0.484423 0.006903 0.753816 N\n0.515577 0.506903 0.746184 N\n0.253816 0.015577 0.993097 N\n0.246184 0.984423 0.493097 N\n0.753816 0.484423 0.006903 N\n0.746184 0.515577 0.506903 N\n0.993097 0.253816 0.015577 N\n0.493097 0.246184 0.984423 N\n0.006903 0.753816 0.484423 N\n0.506903 0.746184 0.515577 N\n0.984423 0.006903 0.746184 N\n0.015577 0.506903 0.753816 N\n0.515577 0.993097 0.246184 N\n0.484423 0.493097 0.253816 N\n0.746184 0.984423 0.006903 N\n0.753816 0.015577 0.506903 N\n0.246184 0.515577 0.993097 N\n0.253816 0.484423 0.493097 N\n0.006903 0.746184 0.984423 N\n0.506903 0.753816 0.015577 N\n0.993097 0.246184 0.515577 N\n0.493097 0.253816 0.484423 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Ir",
"N"
],
"chemical_system": "Ir-Li-N",
"density": 4.207056650139593,
"density_atomic": 0.1024239560363282,
"volume": 937.28072723485,
"volume_molar": 5.879621324003576,
"formula_full": "Li56 Ir8 N32",
"formula_reduced": "Li7IrN4",
"formula_anonymous": "AB4C7",
"energy": -480.80626707,
"energy_per_atom": -5.0083986153125,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -469.2542670700001,
"band_gap": 0.3038999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1351065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.153000Z",
"spacegroup": 205
},
{
"id": "mp-755717",
"created_at": "2022-09-04T14:43:58.284125Z",
"structure_string": "Sm4 Ho4 O12\n1.0\n5.765116 0.000000 0.000000\n0.000000 6.024105 0.000000\n0.000000 0.000000 8.446944\nSm Ho O\n4 4 12\ndirect\n0.985025 0.052192 0.250000 Sm\n0.485025 0.447808 0.750000 Sm\n0.514975 0.552192 0.250000 Sm\n0.014975 0.947808 0.750000 Sm\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.639429 0.071549 0.750000 O\n0.183415 0.186654 0.572982 O\n0.183415 0.186654 0.927018 O\n0.683415 0.313346 0.427018 O\n0.683415 0.313346 0.072982 O\n0.139429 0.428451 0.250000 O\n0.860571 0.571549 0.750000 O\n0.316585 0.686654 0.572982 O\n0.316585 0.686654 0.927018 O\n0.816585 0.813346 0.072982 O\n0.816585 0.813346 0.427018 O\n0.360571 0.928451 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Ho",
"O"
],
"chemical_system": "Ho-O-Sm",
"density": 8.225467010815883,
"density_atomic": 0.06817573009599628,
"volume": 293.35952797041665,
"volume_molar": 8.83326185362503,
"formula_full": "Sm4 Ho4 O12",
"formula_reduced": "SmHoO3",
"formula_anonymous": "ABC3",
"energy": -174.19706084,
"energy_per_atom": -8.709853042,
"energy_above_hull": null,
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"band_gap": 4.5947,
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"updated_at": "2021-11-28T01:36:23.744000Z",
"spacegroup": 62
},
{
"id": "mp-707866",
"created_at": "2022-09-04T14:43:50.951766Z",
"structure_string": "Sr2 Zn2 H12 O10\n1.0\n6.253795 0.000000 0.000000\n1.934145 6.061059 0.000000\n3.110649 1.195494 7.081840\nSr Zn H O\n2 2 12 10\ndirect\n0.555080 0.402178 0.753269 Sr\n0.444920 0.597822 0.246731 Sr\n0.096853 0.246968 0.270255 Zn\n0.903147 0.753032 0.729745 Zn\n0.008793 0.945824 0.179831 H\n0.991207 0.054176 0.820169 H\n0.095019 0.612358 0.046070 H\n0.904981 0.387642 0.953930 H\n0.695145 0.193406 0.422843 H\n0.304855 0.806594 0.577157 H\n0.723818 0.812332 0.472272 H\n0.276182 0.187668 0.527728 H\n0.435394 0.978315 0.726438 H\n0.564606 0.021685 0.273562 H\n0.253704 0.048443 0.933011 H\n0.746296 0.951557 0.066989 H\n0.164455 0.975728 0.155904 O\n0.835545 0.024272 0.844096 O\n0.226652 0.494149 0.068136 O\n0.773348 0.505851 0.931864 O\n0.752977 0.325364 0.409700 O\n0.247023 0.674636 0.590300 O\n0.665138 0.788598 0.610350 O\n0.334862 0.211402 0.389650 O\n0.308304 0.103177 0.789302 O\n0.691696 0.896823 0.210698 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Zn",
"H",
"O"
],
"chemical_system": "H-O-Sr-Zn",
"density": 2.9578253315734924,
"density_atomic": 0.0968579080709203,
"volume": 268.43445742151016,
"volume_molar": 6.217500336256003,
"formula_full": "Sr2 Zn2 H12 O10",
"formula_reduced": "SrZnH6O5",
"formula_anonymous": "ABC5D6",
"energy": -139.88330012,
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"updated_at": "2021-11-28T01:36:22.344000Z",
"spacegroup": 2
},
{
"id": "mp-1222269",
"created_at": "2022-09-04T14:43:55.575951Z",
"structure_string": "Mg3 Ti4 P6 O24\n1.0\n6.491087 0.000000 0.000000\n-1.555606 7.885452 0.000000\n-3.018056 -3.005577 8.371905\nMg Ti P O\n3 4 6 24\ndirect\n0.781192 0.309883 0.286785 Mg\n0.218808 0.690117 0.713215 Mg\n0.500000 0.500000 0.000000 Mg\n0.449299 0.779473 0.473662 Ti\n0.550701 0.220527 0.526338 Ti\n0.900131 0.962563 0.117198 Ti\n0.099869 0.037437 0.882802 Ti\n0.422714 0.912442 0.167991 P\n0.577286 0.087558 0.832009 P\n0.890908 0.723118 0.367488 P\n0.109092 0.276882 0.632512 P\n0.271100 0.354994 0.228111 P\n0.728900 0.645006 0.771889 P\n0.294514 0.554523 0.297259 O\n0.705486 0.445477 0.702741 O\n0.443691 0.958574 0.346984 O\n0.556309 0.041426 0.653016 O\n0.796538 0.036943 0.915598 O\n0.203462 0.963057 0.084402 O\n0.952275 0.860462 0.287193 O\n0.047725 0.139538 0.712807 O\n0.520078 0.687991 0.664406 O\n0.479922 0.312009 0.335594 O\n0.732772 0.692426 0.944095 O\n0.267228 0.307574 0.055905 O\n0.403889 0.720735 0.086994 O\n0.596111 0.279265 0.913006 O\n0.631862 0.044443 0.166669 O\n0.368138 0.955557 0.833331 O\n0.744500 0.775254 0.460419 O\n0.255500 0.224746 0.539581 O\n0.044581 0.241892 0.226537 O\n0.955419 0.758108 0.773463 O\n0.117421 0.717422 0.491340 O\n0.882579 0.282578 0.508660 O\n0.765131 0.535458 0.234651 O\n0.234869 0.464542 0.765349 O\n",
"nsites": 37,
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"elements": [
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"O"
],
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"density_atomic": 0.08634424772060903,
"volume": 428.5172547883427,
"volume_molar": 6.974570882227524,
"formula_full": "Mg3 Ti4 P6 O24",
"formula_reduced": "Mg3Ti4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -298.41671589,
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"updated_at": "2021-11-28T01:36:28.227000Z",
"spacegroup": 2
},
{
"id": "mp-758468",
"created_at": "2022-09-04T14:43:45.133461Z",
"structure_string": "Li4 P16 W4 O48\n1.0\n8.318466 0.000000 0.000000\n0.000000 11.891760 0.000000\n0.000000 6.948452 10.897379\nLi P W O\n4 16 4 48\ndirect\n0.063845 0.413266 0.646762 Li\n0.563845 0.586734 0.853238 Li\n0.436155 0.413266 0.146762 Li\n0.936155 0.586734 0.353238 Li\n0.631949 0.214208 0.809999 P\n0.431905 0.375449 0.876107 P\n0.830329 0.711510 0.948543 P\n0.931905 0.624551 0.623893 P\n0.977097 0.966534 0.751974 P\n0.131949 0.785792 0.690001 P\n0.477097 0.033466 0.748026 P\n0.669671 0.711510 0.448543 P\n0.330329 0.288490 0.551457 P\n0.522903 0.966534 0.251974 P\n0.868051 0.214208 0.309999 P\n0.022903 0.033466 0.248026 P\n0.068095 0.375449 0.376107 P\n0.169671 0.288490 0.051457 P\n0.568095 0.624551 0.123893 P\n0.368051 0.785792 0.190001 P\n0.767190 0.231133 0.049670 W\n0.232810 0.768867 0.950330 W\n0.267190 0.768867 0.450330 W\n0.732810 0.231133 0.549670 W\n0.740788 0.177755 0.915799 O\n0.292817 0.271349 0.962245 O\n0.007006 0.321288 0.989969 O\n0.573638 0.376305 0.952427 O\n0.483009 0.301732 0.806836 O\n0.753165 0.625296 0.912122 O\n0.874239 0.486330 0.710774 O\n0.205030 0.716524 0.815813 O\n0.374239 0.513670 0.789226 O\n0.425251 0.892239 0.832368 O\n0.100978 0.949306 0.844017 O\n0.831330 0.865670 0.826642 O\n0.544415 0.079022 0.838324 O\n0.983009 0.698268 0.693164 O\n0.073638 0.623695 0.547573 O\n0.507006 0.678712 0.510031 O\n0.044415 0.920978 0.661676 O\n0.792817 0.728651 0.537755 O\n0.240788 0.822245 0.584201 O\n0.331330 0.134330 0.673358 O\n0.600978 0.050694 0.655983 O\n0.925251 0.107761 0.667632 O\n0.746835 0.625296 0.412122 O\n0.705030 0.283476 0.684187 O\n0.294970 0.716524 0.315813 O\n0.253165 0.374704 0.587878 O\n0.074749 0.892239 0.332368 O\n0.399022 0.949306 0.344017 O\n0.668670 0.865670 0.326642 O\n0.759212 0.177755 0.415799 O\n0.207183 0.271349 0.462245 O\n0.955585 0.079022 0.338324 O\n0.492994 0.321288 0.489969 O\n0.926362 0.376305 0.452427 O\n0.016991 0.301732 0.306836 O\n0.455585 0.920978 0.161676 O\n0.168670 0.134330 0.173358 O\n0.899022 0.050694 0.155983 O\n0.574749 0.107761 0.167632 O\n0.625761 0.486330 0.210774 O\n0.794970 0.283476 0.184187 O\n0.125761 0.513670 0.289226 O\n0.246835 0.374704 0.087878 O\n0.516991 0.698268 0.193164 O\n0.426362 0.623695 0.047573 O\n0.992994 0.678712 0.010031 O\n0.707183 0.728651 0.037755 O\n0.259212 0.822245 0.084201 O\n",
"nsites": 72,
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"elements": [
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"O"
],
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"density": 3.121920609437604,
"density_atomic": 0.06679147884879555,
"volume": 1077.9818210492936,
"volume_molar": 9.016330920944412,
"formula_full": "Li4 P16 W4 O48",
"formula_reduced": "LiP4WO12",
"formula_anonymous": "ABC4D12",
"energy": -561.77423955,
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"updated_at": "2021-11-28T01:36:16.611000Z",
"spacegroup": 14
},
{
"id": "mp-14550",
"created_at": "2022-09-04T14:43:58.198170Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.369678 0.000000 0.000000\n0.000000 5.486639 0.000000\n0.000000 0.000000 7.718095\nTi Cd O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.008627 0.961050 0.750000 Cd\n0.508627 0.538950 0.250000 Cd\n0.491373 0.461050 0.750000 Cd\n0.991373 0.038950 0.250000 Cd\n0.701119 0.296236 0.453300 O\n0.201119 0.203764 0.546700 O\n0.798881 0.796236 0.046700 O\n0.298881 0.703764 0.953300 O\n0.298881 0.703764 0.546700 O\n0.798881 0.796236 0.453300 O\n0.201119 0.203764 0.953300 O\n0.701119 0.296236 0.046700 O\n0.089440 0.471960 0.250000 O\n0.589440 0.028040 0.750000 O\n0.410560 0.971960 0.250000 O\n0.910560 0.528040 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Cd",
"O"
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