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{
"count": 146323,
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"results": [
{
"id": "mp-1307757",
"created_at": "2022-09-04T14:42:29.256282Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n-4.026532 3.868294 0.000076\n-4.024608 -3.866518 0.000028\n-2.013396 1.934209 10.026086\nSr La Mn O\n4 2 4 14\ndirect\n0.180949 0.500021 0.638195 Sr\n0.681038 0.000044 0.637866 Sr\n0.005138 0.500005 0.989842 Sr\n0.504848 0.000030 0.990295 Sr\n0.317298 0.999992 0.365405 La\n0.817654 0.500002 0.364727 La\n0.098572 0.000055 0.802976 Mn\n0.403237 0.499987 0.193511 Mn\n0.598732 0.500035 0.802605 Mn\n0.904946 0.000004 0.190091 Mn\n0.199343 0.000020 0.601467 O\n0.701662 0.500013 0.596648 O\n0.303215 0.499941 0.393381 O\n0.805473 0.999963 0.389006 O\n0.497668 0.499953 0.004680 O\n0.000066 0.000048 0.999795 O\n0.862479 0.765333 0.805299 O\n0.332195 0.234677 0.805313 O\n0.347917 0.750270 0.803957 O\n0.848123 0.249714 0.803917 O\n0.631998 0.737063 0.205932 O\n0.162054 0.262883 0.205929 O\n0.151558 0.746791 0.204562 O\n0.643835 0.253156 0.204602 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.70231294326402,
"density_atomic": 0.07687840083486783,
"volume": 312.18131151753767,
"volume_molar": 7.833332502500086,
"formula_full": "Sr4 La2 Mn4 O14",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.18556889,
"energy_per_atom": -7.9243987037500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.89556889,
"band_gap": 0.5708000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0003937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.014000Z",
"spacegroup": 5
},
{
"id": "mp-1207732",
"created_at": "2022-09-04T14:42:47.723572Z",
"structure_string": "Y2 Cu1 Se2 O1\n1.0\n3.573987 0.000000 0.000000\n0.000000 3.573987 0.000000\n0.000000 0.000000 14.024593\nY Cu Se O\n2 1 2 1\ndirect\n0.500000 0.500000 0.644921 Y\n0.500000 0.500000 0.355079 Y\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.159090 Se\n0.500000 0.500000 0.840910 Se\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se-Y",
"density": 3.8493808098049858,
"density_atomic": 0.03349307691201771,
"volume": 179.1414988763582,
"volume_molar": 17.980255369846848,
"formula_full": "Y2 Cu1 Se2 O1",
"formula_reduced": "Y2CuSe2O",
"formula_anonymous": "ABC2D2",
"energy": -33.9059118,
"energy_per_atom": -5.650985299999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -32.2749118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6345267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.104000Z",
"spacegroup": 123
},
{
"id": "mp-697758",
"created_at": "2022-09-04T14:42:45.742480Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.055072 0.000000 0.000000\n0.000000 7.192844 0.000000\n0.000000 3.417407 8.975116\nLi Fe P O\n4 4 8 28\ndirect\n0.522248 0.692143 0.274817 Li\n0.477752 0.307857 0.725183 Li\n0.022248 0.307857 0.225183 Li\n0.977752 0.692143 0.774817 Li\n0.994619 0.741257 0.251025 Fe\n0.005381 0.258743 0.748975 Fe\n0.494619 0.258743 0.248975 Fe\n0.505381 0.741257 0.751025 Fe\n0.761421 0.915172 0.954769 P\n0.738579 0.915172 0.454769 P\n0.788575 0.330359 0.450213 P\n0.711425 0.330359 0.950213 P\n0.238579 0.084828 0.045231 P\n0.261421 0.084828 0.545231 P\n0.211425 0.669641 0.549787 P\n0.288575 0.669641 0.049787 P\n0.700623 0.312855 0.113019 O\n0.708293 0.808320 0.621348 O\n0.421773 0.543091 0.155045 O\n0.862735 0.798686 0.399978 O\n0.337694 0.881334 0.064579 O\n0.200623 0.687145 0.386981 O\n0.581283 0.971512 0.357693 O\n0.578227 0.456909 0.844955 O\n0.137265 0.201314 0.600022 O\n0.918717 0.971512 0.857693 O\n0.791707 0.808320 0.121348 O\n0.111215 0.616728 0.110431 O\n0.418717 0.028488 0.642307 O\n0.611215 0.383272 0.389569 O\n0.362735 0.201314 0.100022 O\n0.637265 0.798686 0.899978 O\n0.921773 0.456909 0.344955 O\n0.162306 0.881334 0.564579 O\n0.299377 0.687145 0.886981 O\n0.888785 0.383272 0.889569 O\n0.081283 0.028488 0.142307 O\n0.208293 0.191680 0.878652 O\n0.662306 0.118666 0.935421 O\n0.291707 0.191680 0.378652 O\n0.388785 0.616728 0.610431 O\n0.837694 0.118666 0.435421 O\n0.078227 0.543091 0.655045 O\n0.799377 0.312855 0.613019 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0237856963423946,
"density_atomic": 0.08461406077227476,
"volume": 520.0081357449441,
"volume_molar": 7.11718679500282,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -333.07277275,
"energy_per_atom": -7.5698357443181825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.81277275,
"band_gap": 2.1716,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9998557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.833000Z",
"spacegroup": 14
},
{
"id": "mp-1219794",
"created_at": "2022-09-04T14:42:46.748797Z",
"structure_string": "Rb5 Al1 Mo4 O16\n1.0\n5.366025 0.009322 3.097002\n-1.818147 -7.644343 3.131141\n3.663126 -7.688043 -6.359628\nRb Al Mo O\n5 1 4 16\ndirect\n0.993486 0.450720 0.211679 Rb\n0.493821 0.907725 0.703659 Rb\n0.993644 0.635099 0.793346 Rb\n0.493099 0.116580 0.324904 Rb\n0.492000 0.505546 0.490289 Rb\n0.990437 0.138915 0.071983 Al\n0.493896 0.702212 0.087326 Mo\n0.993236 0.200157 0.600478 Mo\n0.491078 0.282226 0.909385 Mo\n0.991833 0.825336 0.399306 Mo\n0.229575 0.240477 0.008607 O\n0.760590 0.813009 0.499324 O\n0.491025 0.493315 0.804354 O\n0.992097 0.030555 0.240787 O\n0.995891 0.350795 0.685195 O\n0.499485 0.870713 0.155220 O\n0.991889 0.646365 0.353805 O\n0.492199 0.167347 0.805743 O\n0.257294 0.715544 0.986886 O\n0.757862 0.227895 0.494345 O\n0.491923 0.494438 0.219487 O\n0.992230 0.988318 0.720607 O\n0.726317 0.711270 0.984891 O\n0.226685 0.226698 0.493285 O\n0.752701 0.242280 0.008797 O\n0.223809 0.813765 0.499013 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Rb",
"density": 3.4933763048945417,
"density_atomic": 0.04999471977729011,
"volume": 520.0549201159918,
"volume_molar": 12.045553584111762,
"formula_full": "Rb5 Al1 Mo4 O16",
"formula_reduced": "Rb5Al(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -187.29470339,
"energy_per_atom": -7.203642438076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -163.49470339,
"band_gap": 2.0466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.258000Z",
"spacegroup": 1
},
{
"id": "mp-1175160",
"created_at": "2022-09-04T14:42:46.753615Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.780575 -0.227519 1.322062\n1.747025 11.462683 -2.730935\n0.018353 0.027826 6.420318\nLi Mn Co O\n14 8 2 24\ndirect\n0.833358 0.083320 0.666691 Li\n0.833279 0.583335 0.666588 Li\n0.833943 0.332779 0.666706 Li\n0.832695 0.833823 0.666669 Li\n0.334077 0.333400 0.666910 Li\n0.332556 0.833251 0.666436 Li\n0.486672 0.488639 0.987466 Li\n0.485105 0.988681 0.987583 Li\n0.181672 0.177943 0.345853 Li\n0.179759 0.677951 0.345845 Li\n0.501575 0.249314 0.985443 Li\n0.499899 0.749563 0.985248 Li\n0.166755 0.417086 0.348004 Li\n0.165152 0.917337 0.347917 Li\n0.006922 0.499374 0.992780 Mn\n0.006458 0.999387 0.992833 Mn\n0.660329 0.167291 0.340549 Mn\n0.659601 0.667332 0.340444 Mn\n0.011080 0.252220 0.994674 Mn\n0.009910 0.752086 0.994349 Mn\n0.656693 0.414582 0.339049 Mn\n0.655658 0.914464 0.338708 Mn\n0.333310 0.583339 0.666634 Co\n0.333383 0.083330 0.666701 Co\n0.219315 0.370537 0.000554 O\n0.218136 0.870437 0.000252 O\n0.448587 0.296217 0.333091 O\n0.447273 0.796202 0.332769 O\n0.883290 0.032111 0.319439 O\n0.883852 0.532411 0.319446 O\n0.783497 0.134559 0.013956 O\n0.782675 0.634330 0.013722 O\n0.578636 0.461567 0.650641 O\n0.577985 0.961399 0.650361 O\n0.088770 0.205255 0.683034 O\n0.088011 0.705114 0.682669 O\n0.250782 0.134806 0.990825 O\n0.249847 0.635023 0.990754 O\n0.415986 0.031878 0.342584 O\n0.416762 0.531629 0.342537 O\n0.566322 0.194608 0.650884 O\n0.565556 0.694751 0.650662 O\n0.101053 0.471928 0.682543 O\n0.100449 0.972070 0.682494 O\n0.914141 0.298998 0.323605 O\n0.912794 0.799014 0.323223 O\n0.753877 0.367625 0.010095 O\n0.752567 0.867708 0.009779 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.027325621350671,
"density_atomic": 0.11209589067401439,
"volume": 428.2048138552073,
"volume_molar": 5.372311798220118,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.03674933,
"energy_per_atom": -6.9174322777083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -298.92874933,
"band_gap": 0.7075,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.761000Z",
"spacegroup": 2
},
{
"id": "mp-1239144",
"created_at": "2022-09-04T14:42:47.611948Z",
"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.432187 -0.021017 0.577507\n-0.077332 7.340349 1.163573\n-0.020547 -0.050788 12.590324\nHf Cr Cu S\n4 4 4 16\ndirect\n0.862943 0.298497 0.301907 Hf\n0.239801 0.869015 0.999661 Hf\n0.759769 0.121243 0.999518 Hf\n0.629202 0.446121 0.699879 Hf\n0.149510 0.704147 0.705526 Cr\n0.364078 0.558803 0.293434 Cr\n0.364648 0.042256 0.297967 Cr\n0.620262 0.947293 0.701206 Cr\n0.133683 0.198016 0.701383 Cu\n0.875793 0.800731 0.299377 Cu\n0.249586 0.382501 0.996950 Cu\n0.750964 0.636719 0.003227 Cu\n0.097624 0.648104 0.887153 S\n0.899175 0.354951 0.108192 S\n0.103493 0.150902 0.889381 S\n0.898594 0.847855 0.112611 S\n0.193948 0.781935 0.361136 S\n0.815699 0.204964 0.627498 S\n0.205671 0.283860 0.370373 S\n0.827277 0.726570 0.632874 S\n0.309578 0.964160 0.636536 S\n0.679600 0.019239 0.371083 S\n0.294189 0.468056 0.628780 S\n0.677910 0.546452 0.368082 S\n0.399509 0.094518 0.112262 S\n0.598292 0.903783 0.887988 S\n0.401894 0.594446 0.111999 S\n0.597310 0.404863 0.894017 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 4.714997613107458,
"density_atomic": 0.04706710242343329,
"volume": 594.8953421458051,
"volume_molar": 12.79479817096571,
"formula_full": "Hf4 Cr4 Cu4 S16",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -190.04521612,
"energy_per_atom": -6.787329147142857,
"energy_above_hull": null,
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"energy_uncorrected": -181.99721612,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.002402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.251000Z",
"spacegroup": 1
},
{
"id": "mp-1046669",
"created_at": "2022-09-04T14:42:47.835349Z",
"structure_string": "Mg2 Cr2 Si2 O10\n1.0\n4.185893 3.257448 0.000000\n-4.185893 3.257448 0.000000\n0.000000 2.913436 6.280628\nMg Cr Si O\n2 2 2 10\ndirect\n0.828551 0.171449 0.750000 Mg\n0.171449 0.828551 0.250000 Mg\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.176661 0.823339 0.750000 Si\n0.823339 0.176661 0.250000 Si\n0.393835 0.825235 0.878168 O\n0.174765 0.606165 0.621832 O\n0.606165 0.174765 0.121832 O\n0.825235 0.393835 0.378168 O\n0.776793 0.860684 0.405460 O\n0.139316 0.223207 0.094540 O\n0.223207 0.139316 0.594540 O\n0.860684 0.776793 0.905460 O\n0.419273 0.580727 0.250000 O\n0.580727 0.419273 0.750000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.5752194330341096,
"density_atomic": 0.09341600741523334,
"volume": 171.27685546311287,
"volume_molar": 6.446583328306504,
"formula_full": "Mg2 Cr2 Si2 O10",
"formula_reduced": "MgCrSiO5",
"formula_anonymous": "ABCD5",
"energy": -126.09546622,
"energy_per_atom": -7.88096663875,
"energy_above_hull": null,
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"energy_uncorrected": -115.22746622,
"band_gap": 0.4453,
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"is_magnetic": true,
"total_magnetization": 4.0010661,
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"updated_at": "2021-11-28T01:35:52.414000Z",
"spacegroup": 15
},
{
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