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{
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"results": [
{
"id": "mp-1175068",
"created_at": "2022-09-04T14:39:26.044158Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.882644 0.126509 0.165568\n-0.256469 5.085029 -0.755673\n0.469254 -0.373181 14.875251\nLi Mn Co O\n7 2 3 12\ndirect\n0.931036 0.432010 0.146153 Li\n0.247152 0.753547 0.504754 Li\n0.570009 0.076793 0.838775 Li\n0.432771 0.921597 0.158115 Li\n0.747501 0.258224 0.507611 Li\n0.077608 0.566218 0.843531 Li\n0.499467 0.500554 0.998772 Li\n0.998387 0.999448 0.000171 Mn\n0.837015 0.833611 0.332277 Mn\n0.335191 0.334764 0.331948 Co\n0.666432 0.664298 0.668438 Co\n0.164917 0.164762 0.668950 Co\n0.465325 0.190500 0.074993 O\n0.797534 0.558124 0.407433 O\n0.109066 0.857287 0.741944 O\n0.962539 0.735530 0.077315 O\n0.305470 0.018239 0.406975 O\n0.607276 0.360924 0.744156 O\n0.367998 0.650140 0.259111 O\n0.719094 0.971920 0.589804 O\n0.035918 0.261126 0.922821 O\n0.870543 0.110671 0.260877 O\n0.222571 0.467985 0.588449 O\n0.529179 0.811729 0.926627 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.029271760526702,
"density_atomic": 0.11045047963772879,
"volume": 217.2919491044187,
"volume_molar": 5.4523445980065235,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.57704431,
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"spacegroup": 1
},
{
"id": "mp-20700",
"created_at": "2022-09-04T14:39:34.729869Z",
"structure_string": "Gd1 Si2 Ir2\n1.0\n-2.047391 2.047391 5.036459\n2.047391 -2.047391 5.036459\n2.047391 2.047391 -5.036459\nGd Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.622078 0.622078 0.000000 Si\n0.377922 0.377922 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"Ir"
],
"chemical_system": "Gd-Ir-Si",
"density": 11.755959716730302,
"density_atomic": 0.059208373441307006,
"volume": 84.4475149271999,
"volume_molar": 10.17109643447598,
"formula_full": "Gd1 Si2 Ir2",
"formula_reduced": "Gd(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -42.97062256,
"energy_per_atom": -8.594124512,
"energy_above_hull": null,
"is_stable": null,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.767000Z",
"spacegroup": 139
},
{
"id": "mp-1520949",
"created_at": "2022-09-04T14:39:33.065013Z",
"structure_string": "Sr1 Ca1 Cr1 Bi1 O6\n1.0\n0.000000 -4.074057 -4.074057\n4.074057 -0.000000 -4.074057\n4.074057 -4.074057 0.000000\nSr Ca Cr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Bi\n0.744363 0.255637 0.255637 O\n0.255637 0.744363 0.744363 O\n0.744363 0.255637 0.744363 O\n0.255637 0.744363 0.255637 O\n0.744363 0.744363 0.255637 O\n0.255637 0.255637 0.744363 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cr-O-Sr",
"density": 5.950928663691043,
"density_atomic": 0.07394157577409906,
"volume": 135.2419108642109,
"volume_molar": 8.144458238756512,
"formula_full": "Sr1 Ca1 Cr1 Bi1 O6",
"formula_reduced": "SrCaCrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.81200797,
"energy_per_atom": -6.981200797,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -63.69100797,
"band_gap": 0.2793000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.896000Z",
"spacegroup": 216
},
{
"id": "mp-770627",
"created_at": "2022-09-04T14:39:34.731178Z",
"structure_string": "Li4 Mn2 Fe2 O8\n1.0\n-3.019296 3.046186 4.138768\n3.019296 -3.046186 4.138768\n3.019296 3.046186 -4.138768\nLi Mn Fe O\n4 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.757746 0.762518 0.504772 O\n0.221337 0.235717 0.985620 O\n0.757746 0.252974 0.995228 O\n0.750098 0.235717 0.514380 O\n0.249902 0.764283 0.485620 O\n0.242254 0.747026 0.004772 O\n0.778663 0.764283 0.014380 O\n0.242254 0.237482 0.495228 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.115018846724454,
"density_atomic": 0.10508162962982476,
"volume": 152.26257963798085,
"volume_molar": 5.730916794128941,
"formula_full": "Li4 Mn2 Fe2 O8",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
"energy": -114.82205734,
"energy_per_atom": -7.17637858375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -101.47805734,
"band_gap": 0.1787,
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"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.424000Z",
"spacegroup": 74
},
{
"id": "mp-1259106",
"created_at": "2022-09-04T14:39:33.072544Z",
"structure_string": "Al2 W4 O8\n1.0\n5.128689 3.808783 0.000000\n-5.128689 3.808783 0.000000\n0.000000 3.410198 4.172119\nAl W O\n2 4 8\ndirect\n0.066864 0.933136 0.250000 Al\n0.933136 0.066864 0.750000 Al\n0.500000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.914944 0.757004 0.718505 O\n0.242996 0.085056 0.781495 O\n0.085056 0.242996 0.281495 O\n0.757004 0.914944 0.218505 O\n0.085969 0.392874 0.689308 O\n0.607126 0.914031 0.810692 O\n0.392874 0.085969 0.189308 O\n0.914031 0.607126 0.310692 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"W",
"O"
],
"chemical_system": "Al-O-W",
"density": 9.345227251535725,
"density_atomic": 0.0858912173731389,
"volume": 162.9968747465707,
"volume_molar": 7.011358022599558,
"formula_full": "Al2 W4 O8",
"formula_reduced": "Al(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -121.85273281,
"energy_per_atom": -8.703766629285715,
"energy_above_hull": null,
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"energy_uncorrected": -98.60473281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8882233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.719000Z",
"spacegroup": 15
},
{
"id": "mp-755984",
"created_at": "2022-09-04T14:39:33.076514Z",
"structure_string": "Na12 Mn4 O12\n1.0\n-4.384340 4.166432 -0.000015\n0.000033 -0.000005 10.882992\n4.318919 4.276572 0.000011\nNa Mn O\n12 4 12\ndirect\n0.907931 0.775869 0.045739 Na\n0.407922 0.724126 0.045740 Na\n0.592078 0.275868 0.954259 Na\n0.092077 0.224135 0.954256 Na\n0.857544 0.002710 0.353688 Na\n0.357536 0.497290 0.353681 Na\n0.642482 0.502718 0.646314 Na\n0.142461 0.997294 0.646307 Na\n0.983139 0.278134 0.506104 Na\n0.516857 0.778137 0.493895 Na\n0.483153 0.221859 0.506099 Na\n0.016854 0.721870 0.493899 Na\n0.667522 0.997249 0.835497 Mn\n0.167519 0.502750 0.835511 Mn\n0.832462 0.497248 0.164508 Mn\n0.332455 0.002746 0.164496 Mn\n0.606210 0.912275 0.111297 O\n0.893799 0.412280 0.888699 O\n0.106214 0.587722 0.111308 O\n0.393788 0.087721 0.888696 O\n0.680990 0.368388 0.300038 O\n0.819014 0.868393 0.699960 O\n0.180985 0.131608 0.300038 O\n0.319018 0.631613 0.699959 O\n0.691503 0.627301 0.305273 O\n0.808490 0.127300 0.694735 O\n0.191502 0.872693 0.305266 O\n0.308494 0.372701 0.694737 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.855348965688923,
"density_atomic": 0.0700193750493453,
"volume": 399.88931606812173,
"volume_molar": 8.60067767779414,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -161.35446563,
"energy_per_atom": -5.762659486785714,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.43846563,
"band_gap": 1.2644999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.931000Z",
"spacegroup": 14
},
{
"id": "mp-1218606",
"created_at": "2022-09-04T14:39:30.972388Z",
"structure_string": "Sr10 As6 O26\n1.0\n5.110767 -8.852109 0.000000\n5.110767 8.852109 0.000000\n0.000000 0.000000 7.484976\nSr As O\n10 6 26\ndirect\n0.333333 0.666667 0.499443 Sr\n0.666667 0.333333 0.999443 Sr\n0.666667 0.333333 0.501025 Sr\n0.333333 0.666667 0.001025 Sr\n0.748032 0.753845 0.252400 Sr\n0.005813 0.251968 0.252400 Sr\n0.246155 0.994187 0.252400 Sr\n0.251968 0.246155 0.752400 Sr\n0.994187 0.748032 0.752400 Sr\n0.753845 0.005813 0.752400 Sr\n0.969112 0.600399 0.251726 As\n0.631287 0.030888 0.251726 As\n0.399601 0.368713 0.251726 As\n0.030888 0.399601 0.751726 As\n0.368713 0.969112 0.751726 As\n0.600399 0.631287 0.751726 As\n0.873534 0.405785 0.248801 O\n0.532250 0.126466 0.248801 O\n0.594215 0.467750 0.248801 O\n0.126466 0.594215 0.748801 O\n0.467750 0.873534 0.748801 O\n0.405785 0.532250 0.748801 O\n0.162140 0.676135 0.251423 O\n0.513995 0.837860 0.251423 O\n0.323865 0.486005 0.251423 O\n0.837860 0.323865 0.751423 O\n0.486005 0.162140 0.751423 O\n0.676135 0.513995 0.751423 O\n0.906714 0.653198 0.436817 O\n0.746483 0.093286 0.436817 O\n0.346802 0.253517 0.436817 O\n0.093286 0.346802 0.936817 O\n0.253517 0.906714 0.936817 O\n0.653198 0.746483 0.936817 O\n0.090755 0.341343 0.568612 O\n0.250589 0.909245 0.568612 O\n0.658657 0.749411 0.568612 O\n0.909245 0.658657 0.068612 O\n0.749411 0.090755 0.068612 O\n0.341343 0.250589 0.068612 O\n0.000000 0.000000 0.278303 O\n0.000000 0.000000 0.778303 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-O-Sr",
"density": 4.270440719318208,
"density_atomic": 0.06201489999908154,
"volume": 677.2565947961222,
"volume_molar": 9.710796534525075,
"formula_full": "Sr10 As6 O26",
"formula_reduced": "Sr5As3O13",
"formula_anonymous": "A3B5C13",
"energy": -285.74157698000005,
"energy_per_atom": -6.803370880476192,
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"updated_at": "2021-11-28T01:34:26.350000Z",
"spacegroup": 173
},
{
"id": "mp-778011",
"created_at": "2022-09-04T14:39:30.975489Z",
"structure_string": "Li12 Cr4 Si24 O60\n1.0\n5.046324 -8.740490 0.000000\n5.046324 8.740490 0.000000\n0.000000 0.000000 14.247268\nLi Cr Si O\n12 4 24 60\ndirect\n0.000000 0.500000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.750000 Li\n0.000000 0.000000 0.250000 Li\n0.333333 0.666667 0.000000 Li\n0.500000 0.000000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.666667 0.333333 0.000000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.122522 0.763995 0.112168 Si\n0.122522 0.763995 0.887832 Si\n0.358527 0.236005 0.612168 Si\n0.358527 0.236005 0.387832 Si\n0.236005 0.877478 0.612168 Si\n0.236005 0.877478 0.387832 Si\n0.358527 0.122522 0.112168 Si\n0.358527 0.122522 0.887832 Si\n0.122522 0.358527 0.612168 Si\n0.122522 0.358527 0.387832 Si\n0.763995 0.641473 0.887832 Si\n0.763995 0.641473 0.112168 Si\n0.236005 0.358527 0.112168 Si\n0.236005 0.358527 0.887832 Si\n0.877478 0.641473 0.612168 Si\n0.877478 0.641473 0.387832 Si\n0.641473 0.877478 0.887832 Si\n0.641473 0.877478 0.112168 Si\n0.763995 0.122522 0.612168 Si\n0.763995 0.122522 0.387832 Si\n0.641473 0.763995 0.612168 Si\n0.641473 0.763995 0.387832 Si\n0.877478 0.236005 0.887832 Si\n0.877478 0.236005 0.112168 Si\n0.052612 0.777335 0.635249 O\n0.052612 0.777335 0.364751 O\n0.275277 0.222665 0.864751 O\n0.275277 0.222665 0.135249 O\n0.222665 0.947388 0.135249 O\n0.222665 0.947388 0.864751 O\n0.275277 0.052612 0.635249 O\n0.275277 0.052612 0.364751 O\n0.147635 0.738480 0.000000 O\n0.409155 0.261520 0.500000 O\n0.261520 0.852365 0.500000 O\n0.409155 0.147635 0.000000 O\n0.164355 0.655334 0.829468 O\n0.164355 0.655334 0.170532 O\n0.509021 0.344666 0.670532 O\n0.509021 0.344666 0.329468 O\n0.164355 0.509021 0.670532 O\n0.164355 0.509021 0.329468 O\n0.655334 0.490979 0.829468 O\n0.655334 0.490979 0.170532 O\n0.052612 0.275277 0.864751 O\n0.052612 0.275277 0.135249 O\n0.777335 0.724723 0.635249 O\n0.777335 0.724723 0.364751 O\n0.344666 0.835645 0.670532 O\n0.344666 0.835645 0.329468 O\n0.509021 0.164355 0.829468 O\n0.509021 0.164355 0.170532 O\n0.147635 0.409155 0.500000 O\n0.738480 0.590845 0.000000 O\n0.261520 0.409155 0.000000 O\n0.852365 0.590845 0.500000 O\n0.490979 0.835645 0.170532 O\n0.490979 0.835645 0.829468 O\n0.655334 0.164355 0.670532 O\n0.655334 0.164355 0.329468 O\n0.222665 0.275277 0.635249 O\n0.222665 0.275277 0.364751 O\n0.947388 0.724723 0.864751 O\n0.947388 0.724723 0.135249 O\n0.344666 0.509021 0.170532 O\n0.344666 0.509021 0.829468 O\n0.835645 0.490979 0.670532 O\n0.835645 0.490979 0.329468 O\n0.490979 0.655334 0.670532 O\n0.490979 0.655334 0.329468 O\n0.835645 0.344666 0.829468 O\n0.835645 0.344666 0.170532 O\n0.590845 0.852365 0.000000 O\n0.738480 0.147635 0.500000 O\n0.590845 0.738480 0.500000 O\n0.852365 0.261520 0.000000 O\n0.724723 0.947388 0.635249 O\n0.724723 0.947388 0.364751 O\n0.777335 0.052612 0.864751 O\n0.777335 0.052612 0.135249 O\n0.724723 0.777335 0.864751 O\n0.724723 0.777335 0.135249 O\n0.947388 0.222665 0.635249 O\n0.947388 0.222665 0.364751 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.543743361972453,
"density_atomic": 0.07956599521406509,
"volume": 1256.8183145445373,
"volume_molar": 7.568736799933158,
"formula_full": "Li12 Cr4 Si24 O60",
"formula_reduced": "Li3Cr(Si2O5)3",
"formula_anonymous": "AB3C6D15",
"energy": -788.57079738,
"energy_per_atom": -7.885707973800001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:44.061000Z",
"spacegroup": 192
},
{
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