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{
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"results": [
{
"id": "mp-1233581",
"created_at": "2022-09-04T14:43:20.841138Z",
"structure_string": "Ca1 Sm4 Ti2 Mn2 O12\n1.0\n5.899187 0.412327 0.127227\n0.463072 6.222578 0.011848\n0.224245 0.015762 7.645553\nCa Sm Ti Mn O\n1 4 2 2 12\ndirect\n0.389562 0.297769 0.155143 Ca\n0.982762 0.924434 0.751660 Sm\n0.560915 0.435552 0.740978 Sm\n0.962626 0.075714 0.251548 Sm\n0.651272 0.635808 0.301448 Sm\n0.465079 0.021770 0.513812 Ti\n0.990756 0.497099 0.986371 Ti\n0.117050 0.494267 0.514988 Mn\n0.454366 0.895716 0.966969 Mn\n0.899007 0.561925 0.733807 O\n0.595072 0.061920 0.751454 O\n0.037179 0.446448 0.260832 O\n0.385204 0.952618 0.250493 O\n0.811016 0.861636 0.458932 O\n0.715382 0.370827 0.036599 O\n0.148761 0.151340 0.545905 O\n0.286729 0.617990 0.942557 O\n0.153498 0.149054 0.964065 O\n0.358186 0.708643 0.568523 O\n0.816722 0.814578 0.050499 O\n0.593855 0.295726 0.420082 O\n",
"nsites": 21,
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"elements": [
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"Ti",
"Mn",
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],
"chemical_system": "Ca-Mn-O-Sm-Ti",
"density": 6.1841987241154746,
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"volume": 279.01768842526315,
"volume_molar": 8.001351401079798,
"formula_full": "Ca1 Sm4 Ti2 Mn2 O12",
"formula_reduced": "CaSm4Ti2Mn2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -180.49128981,
"energy_per_atom": -8.594823324285715,
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"band_gap": 0.1420000000000003,
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"updated_at": "2021-11-28T01:36:14.503000Z",
"spacegroup": 1
},
{
"id": "mp-1211017",
"created_at": "2022-09-04T14:43:20.844726Z",
"structure_string": "Rb4 Gd4 S8 O36\n1.0\n0.000000 8.610912 0.000000\n9.470167 0.000000 -5.459900\n-9.000912 0.000000 -5.009686\nRb Gd S O\n4 4 8 36\ndirect\n0.331074 0.681684 0.960807 Rb\n0.668926 0.318316 0.039193 Rb\n0.831074 0.818316 0.539193 Rb\n0.168926 0.181684 0.460807 Rb\n0.365159 0.973443 0.719366 Gd\n0.634841 0.026557 0.280634 Gd\n0.865159 0.526557 0.780634 Gd\n0.134841 0.473443 0.219366 Gd\n0.132796 0.314827 0.873330 S\n0.867204 0.685173 0.126670 S\n0.632796 0.185173 0.626670 S\n0.367204 0.814827 0.373330 S\n0.193141 0.615257 0.600443 S\n0.806859 0.384743 0.399557 S\n0.693141 0.884743 0.899557 S\n0.306859 0.115257 0.100443 S\n0.788706 0.017571 0.977798 O\n0.211294 0.982429 0.022202 O\n0.288706 0.482429 0.522202 O\n0.711294 0.517571 0.477798 O\n0.205749 0.176561 0.764781 O\n0.794251 0.823439 0.235219 O\n0.705749 0.323439 0.735219 O\n0.294251 0.676561 0.264781 O\n0.297761 0.742608 0.683515 O\n0.702239 0.257392 0.316485 O\n0.797761 0.757392 0.816485 O\n0.202239 0.242608 0.183515 O\n0.401518 0.129062 0.988260 O\n0.598482 0.870938 0.011740 O\n0.901518 0.370938 0.511740 O\n0.098482 0.629062 0.488260 O\n0.123115 0.933877 0.781691 O\n0.876885 0.066123 0.218308 O\n0.623115 0.566123 0.718309 O\n0.376885 0.433877 0.281691 O\n0.252019 0.418666 0.980611 O\n0.747981 0.581334 0.019389 O\n0.752019 0.081334 0.519389 O\n0.247981 0.918666 0.480611 O\n0.014919 0.302269 0.972048 O\n0.985081 0.697731 0.027952 O\n0.514919 0.197731 0.527952 O\n0.485081 0.802269 0.472048 O\n0.060951 0.372600 0.783976 O\n0.939049 0.627400 0.216024 O\n0.560951 0.127400 0.716024 O\n0.439049 0.872600 0.283976 O\n0.595439 0.891527 0.784978 O\n0.404561 0.108473 0.215022 O\n0.095439 0.608473 0.715022 O\n0.904561 0.391527 0.284978 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Gd",
"S",
"O"
],
"chemical_system": "Gd-O-Rb-S",
"density": 3.6005398456947186,
"density_atomic": 0.06252261344836262,
"volume": 831.6990786533063,
"volume_molar": 9.631940233870234,
"formula_full": "Rb4 Gd4 S8 O36",
"formula_reduced": "RbGdS2O9",
"formula_anonymous": "ABC2D9",
"energy": -385.0433846300001,
"energy_per_atom": -7.4046804736538485,
"energy_above_hull": null,
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"energy_uncorrected": -360.31138463,
"band_gap": 0.8274999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.963000Z",
"spacegroup": 14
},
{
"id": "mp-762063",
"created_at": "2022-09-04T14:43:20.850615Z",
"structure_string": "Na8 Cu12 O10\n1.0\n3.905520 -6.764559 0.000000\n3.905520 6.764559 0.000000\n0.000000 0.000000 8.052523\nNa Cu O\n8 12 10\ndirect\n0.120823 0.408414 0.250000 Na\n0.287591 0.879177 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.591586 0.712409 0.250000 Na\n0.712409 0.591586 0.750000 Na\n0.408414 0.120823 0.750000 Na\n0.879177 0.287591 0.750000 Na\n0.167912 0.712395 0.909366 Cu\n0.167912 0.712395 0.590634 Cu\n0.287605 0.455517 0.909366 Cu\n0.287605 0.455517 0.590634 Cu\n0.544483 0.832088 0.590634 Cu\n0.544483 0.832088 0.909366 Cu\n0.455517 0.287605 0.090634 Cu\n0.455517 0.287605 0.409366 Cu\n0.832088 0.544483 0.090634 Cu\n0.832088 0.544483 0.409366 Cu\n0.712395 0.167912 0.090634 Cu\n0.712395 0.167912 0.409366 Cu\n0.051501 0.789936 0.750000 O\n0.333333 0.666667 0.445807 O\n0.333333 0.666667 0.054193 O\n0.210064 0.261565 0.750000 O\n0.261565 0.210064 0.250000 O\n0.738435 0.948499 0.750000 O\n0.666667 0.333333 0.554193 O\n0.666667 0.333333 0.945807 O\n0.948499 0.738435 0.250000 O\n0.789936 0.051501 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 4.318233492294698,
"density_atomic": 0.0705084114143597,
"volume": 425.4811503793179,
"volume_molar": 8.541024594369933,
"formula_full": "Na8 Cu12 O10",
"formula_reduced": "Na4Cu6O5",
"formula_anonymous": "A4B5C6",
"energy": -141.30946754,
"energy_per_atom": -4.7103155846666676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.43946754,
"band_gap": 0.8289999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.186000Z",
"spacegroup": 190
},
{
"id": "mp-973181",
"created_at": "2022-09-04T14:43:20.854280Z",
"structure_string": "Mn3 Zn1\n1.0\n-1.754410 1.754410 3.821799\n1.754410 -1.754410 3.821799\n1.754410 1.754410 -3.821799\nMn Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Zn"
],
"chemical_system": "Mn-Zn",
"density": 8.124713190515605,
"density_atomic": 0.085009990824462,
"volume": 47.05329292717653,
"volume_molar": 7.084038830724237,
"formula_full": "Mn3 Zn1",
"formula_reduced": "Mn3Zn",
"formula_anonymous": "AB3",
"energy": -27.92385654,
"energy_per_atom": -6.980964135,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -27.92385654,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.5649792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.406000Z",
"spacegroup": 139
},
{
"id": "mp-1245964",
"created_at": "2022-09-04T14:43:20.869863Z",
"structure_string": "Sr12 Mn8 N16\n1.0\n5.913479 0.000000 0.000000\n0.000000 9.872715 0.000000\n0.000000 0.000000 9.600930\nSr Mn N\n12 8 16\ndirect\n0.614881 0.157558 0.416232 Sr\n0.885119 0.842442 0.416232 Sr\n0.614881 0.342442 0.083768 Sr\n0.885119 0.657558 0.083768 Sr\n0.385119 0.842442 0.583768 Sr\n0.114881 0.157558 0.583768 Sr\n0.385119 0.657558 0.916232 Sr\n0.114881 0.342442 0.916232 Sr\n0.750000 0.500000 0.403124 Sr\n0.750000 0.000000 0.096876 Sr\n0.250000 0.500000 0.596876 Sr\n0.250000 0.000000 0.903124 Sr\n0.750000 0.500000 0.735977 Mn\n0.750000 0.000000 0.764023 Mn\n0.250000 0.500000 0.264023 Mn\n0.250000 0.000000 0.235977 Mn\n0.652298 0.250000 0.750000 Mn\n0.847702 0.750000 0.750000 Mn\n0.347702 0.750000 0.250000 Mn\n0.152298 0.250000 0.250000 Mn\n0.867010 0.359677 0.631400 N\n0.632990 0.640323 0.631400 N\n0.867010 0.140323 0.868600 N\n0.632990 0.859677 0.868600 N\n0.132990 0.640323 0.368600 N\n0.367010 0.359677 0.368600 N\n0.132990 0.859677 0.131400 N\n0.367010 0.140323 0.131400 N\n0.516974 0.414666 0.833140 N\n0.983026 0.585334 0.833140 N\n0.516974 0.085334 0.666860 N\n0.983026 0.914666 0.666860 N\n0.483026 0.585334 0.166860 N\n0.016974 0.414666 0.166860 N\n0.483026 0.914666 0.333140 N\n0.016974 0.085334 0.333140 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 5.080814228569085,
"density_atomic": 0.06422580233887518,
"volume": 560.5223864709836,
"volume_molar": 9.376513084609398,
"formula_full": "Sr12 Mn8 N16",
"formula_reduced": "Sr3(MnN2)2",
"formula_anonymous": "A2B3C4",
"energy": -254.91606523,
"energy_per_atom": -7.081001811944444,
"energy_above_hull": null,
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"energy_uncorrected": -249.14006523,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 15.6871797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.085000Z",
"spacegroup": 52
},
{
"id": "mp-1228458",
"created_at": "2022-09-04T14:43:20.872901Z",
"structure_string": "Ba6 Y2 Ru3 Pt1 O18\n1.0\n2.985457 -5.170964 0.000000\n2.985457 5.170964 0.000000\n0.000000 0.000000 14.782360\nBa Y Ru Pt O\n6 2 3 1 18\ndirect\n0.000000 0.000000 0.591642 Ba\n0.333333 0.666667 0.404220 Ba\n0.333333 0.666667 0.095369 Ba\n0.000000 0.000000 0.902789 Ba\n0.666667 0.333333 0.252797 Ba\n0.666667 0.333333 0.749342 Ba\n0.666667 0.333333 0.500272 Y\n0.666667 0.333333 0.997270 Y\n0.333333 0.666667 0.665358 Ru\n0.333333 0.666667 0.835195 Ru\n0.000000 0.000000 0.157115 Ru\n0.000000 0.000000 0.339152 Pt\n0.841652 0.158348 0.086358 O\n0.841652 0.683303 0.086358 O\n0.316697 0.158348 0.086358 O\n0.490239 0.509761 0.911543 O\n0.490239 0.980479 0.911543 O\n0.019521 0.509761 0.911543 O\n0.490129 0.509871 0.590953 O\n0.490129 0.980258 0.590953 O\n0.019742 0.509871 0.590953 O\n0.840545 0.159455 0.416281 O\n0.840545 0.681091 0.416281 O\n0.318909 0.159455 0.416281 O\n0.151968 0.848032 0.247758 O\n0.151968 0.303937 0.247758 O\n0.696063 0.848032 0.247758 O\n0.177035 0.822965 0.750258 O\n0.177035 0.354070 0.750258 O\n0.645930 0.822965 0.750258 O\n",
"nsites": 30,
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"elements": [
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"Y",
"Ru",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Ru-Y",
"density": 6.505404825811294,
"density_atomic": 0.0657302296845656,
"volume": 456.4110021213638,
"volume_molar": 9.161904330625038,
"formula_full": "Ba6 Y2 Ru3 Pt1 O18",
"formula_reduced": "Ba6Y2Ru3PtO18",
"formula_anonymous": "AB2C3D6E18",
"energy": -224.74308293,
"energy_per_atom": -7.491436097666667,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.509000Z",
"spacegroup": 156
},
{
"id": "mp-1111138",
"created_at": "2022-09-04T14:43:21.489464Z",
"structure_string": "K2 Li1 Ce1 Br6\n1.0\n0.000000 5.610663 5.610663\n5.610663 0.000000 5.610663\n5.610663 5.610663 0.000000\nK Li Ce Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.257201 0.257201 0.742799 Br\n0.257201 0.742799 0.742799 Br\n0.742799 0.742799 0.257201 Br\n0.257201 0.742799 0.257201 Br\n0.742799 0.257201 0.742799 Br\n0.742799 0.257201 0.257201 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-K-Li",
"density": 3.3125848899882264,
"density_atomic": 0.028309190605536647,
"volume": 353.24217281027535,
"volume_molar": 21.27274087031723,
"formula_full": "K2 Li1 Ce1 Br6",
"formula_reduced": "K2LiCeBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.43891286,
"energy_per_atom": -4.043891286,
"energy_above_hull": null,
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"energy_uncorrected": -37.23491286,
"band_gap": 0.2916000000000003,
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"is_magnetic": true,
"total_magnetization": 0.9997924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.197000Z",
"spacegroup": 225
},
{
"id": "mp-761138",
"created_at": "2022-09-04T14:43:20.882757Z",
"structure_string": "Li4 Mn8 O2 F16\n1.0\n2.684650 4.741699 0.000000\n-2.684650 4.741699 0.000000\n0.000000 0.210201 14.687997\nLi Mn O F\n4 8 2 16\ndirect\n0.999359 0.991594 0.844202 Li\n0.986134 0.033833 0.633986 Li\n0.991594 0.999359 0.344202 Li\n0.033833 0.986134 0.133986 Li\n0.644330 0.675665 0.980058 Mn\n0.682653 0.655540 0.683258 Mn\n0.655540 0.682653 0.183258 Mn\n0.675665 0.644330 0.480058 Mn\n0.329117 0.328481 0.814917 Mn\n0.328481 0.329117 0.314917 Mn\n0.344868 0.307848 0.032810 Mn\n0.307848 0.344868 0.532810 Mn\n0.385491 0.945621 0.082010 O\n0.945621 0.385491 0.582010 O\n0.303059 0.699073 0.252032 F\n0.335943 0.697507 0.582592 F\n0.697507 0.335943 0.082592 F\n0.699073 0.303059 0.752032 F\n0.990580 0.320163 0.254576 F\n0.667359 0.988607 0.583854 F\n0.021141 0.339234 0.915924 F\n0.320163 0.990580 0.754576 F\n0.988607 0.667359 0.083854 F\n0.339234 0.021141 0.415924 F\n0.033966 0.645345 0.412696 F\n0.998440 0.699162 0.754009 F\n0.317465 0.630952 0.916311 F\n0.645345 0.033966 0.912696 F\n0.699162 0.998440 0.254009 F\n0.630952 0.317465 0.416311 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5668189808472683,
"density_atomic": 0.08022450160457392,
"volume": 373.9505936461882,
"volume_molar": 7.506610374076357,
"formula_full": "Li4 Mn8 O2 F16",
"formula_reduced": "Li2Mn4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -205.90724427,
"energy_per_atom": -6.863574809,
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"band_gap": 1.1865,
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"updated_at": "2021-11-28T01:36:16.723000Z",
"spacegroup": 9
},
{
"id": "mp-756786",
"created_at": "2022-09-04T14:43:20.883619Z",
"structure_string": "Mn3 Fe1 P4 O16\n1.0\n6.012607 0.000000 0.000000\n0.000000 4.920706 0.000000\n0.000000 0.047058 9.853586\nMn Fe P O\n3 1 4 16\ndirect\n0.500000 0.929021 0.285322 Mn\n0.500000 0.566809 0.782290 Mn\n0.000000 0.431105 0.214865 Mn\n0.000000 0.043475 0.722982 Fe\n0.000000 0.912664 0.399651 P\n0.000000 0.587008 0.903207 P\n0.500000 0.417015 0.099374 P\n0.500000 0.086292 0.599776 P\n0.000000 0.852642 0.552204 O\n0.200588 0.770892 0.327996 O\n0.799412 0.770892 0.327996 O\n0.500000 0.773739 0.619107 O\n0.500000 0.726960 0.119824 O\n0.198040 0.736870 0.829177 O\n0.801960 0.736870 0.829177 O\n0.000000 0.653971 0.055040 O\n0.500000 0.359077 0.945610 O\n0.700547 0.272610 0.169598 O\n0.299453 0.272610 0.169598 O\n0.000000 0.281523 0.880452 O\n0.000000 0.223411 0.378618 O\n0.702803 0.224704 0.670967 O\n0.297197 0.224704 0.670967 O\n0.500000 0.145134 0.446199 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.420659172307226,
"density_atomic": 0.08232404368115206,
"volume": 291.5308690733659,
"volume_molar": 7.315166372687251,
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