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{
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{
"id": "mp-1247318",
"created_at": "2022-09-04T14:40:08.124268Z",
"structure_string": "Sr2 Cr14 N20\n1.0\n7.094251 0.000000 0.057868\n0.000000 6.859834 0.000000\n-2.657554 0.000000 9.922776\nSr Cr N\n2 14 20\ndirect\n0.909687 0.030664 0.609432 Sr\n0.909687 0.969336 0.109432 Sr\n0.544664 0.016396 0.832475 Cr\n0.544664 0.983604 0.332475 Cr\n0.359948 0.020986 0.015073 Cr\n0.359948 0.979014 0.515073 Cr\n0.096892 0.414410 0.075235 Cr\n0.096892 0.585590 0.575235 Cr\n0.680483 0.387103 0.976307 Cr\n0.680483 0.612897 0.476307 Cr\n0.865985 0.652018 0.813667 Cr\n0.865985 0.347982 0.313667 Cr\n0.313450 0.614469 0.900712 Cr\n0.313450 0.385531 0.400712 Cr\n0.461100 0.380577 0.693837 Cr\n0.461100 0.619423 0.193837 Cr\n0.757786 0.883319 0.836248 N\n0.757786 0.116681 0.336248 N\n0.568914 0.153278 0.992501 N\n0.568914 0.846722 0.492501 N\n0.348247 0.866952 0.864830 N\n0.348247 0.133048 0.364830 N\n0.173407 0.183309 0.024648 N\n0.173407 0.816691 0.524648 N\n0.251277 0.496483 0.734159 N\n0.251277 0.503517 0.234159 N\n0.427786 0.121487 0.668703 N\n0.427786 0.878513 0.168703 N\n0.881901 0.361277 0.137524 N\n0.881901 0.638723 0.637524 N\n0.079554 0.604692 0.948867 N\n0.079554 0.395308 0.448867 N\n0.688450 0.466318 0.804766 N\n0.688450 0.533682 0.304766 N\n0.532770 0.549721 0.040314 N\n0.532770 0.450279 0.540314 N\n",
"nsites": 36,
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"elements": [
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"Cr",
"N"
],
"chemical_system": "Cr-N-Sr",
"density": 4.060223997698312,
"density_atomic": 0.07438774821319445,
"volume": 483.9506621012966,
"volume_molar": 8.095608355747792,
"formula_full": "Sr2 Cr14 N20",
"formula_reduced": "SrCr7N10",
"formula_anonymous": "AB7C10",
"energy": -326.56408309000005,
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"energy_uncorrected": -319.34408309,
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"updated_at": "2021-11-28T01:34:46.547000Z",
"spacegroup": 7
},
{
"id": "mp-1218679",
"created_at": "2022-09-04T14:43:22.308925Z",
"structure_string": "Sr2 Cr18 Ga6 O38\n1.0\n2.956259 -5.120391 0.000000\n2.956259 5.120391 0.000000\n0.000000 0.000000 23.040825\nSr Cr Ga O\n2 18 6 38\ndirect\n0.666667 0.333333 0.249406 Sr\n0.333333 0.666667 0.749406 Sr\n0.831661 0.663321 0.392284 Cr\n0.831661 0.168339 0.392284 Cr\n0.336679 0.168339 0.392284 Cr\n0.167690 0.335379 0.608053 Cr\n0.167690 0.832310 0.608053 Cr\n0.664621 0.832310 0.608053 Cr\n0.168339 0.336679 0.892284 Cr\n0.168339 0.831661 0.892284 Cr\n0.663321 0.831661 0.892284 Cr\n0.832310 0.664621 0.108053 Cr\n0.832310 0.167690 0.108053 Cr\n0.335379 0.167690 0.108053 Cr\n0.666667 0.333333 0.691236 Cr\n0.333333 0.666667 0.308771 Cr\n0.333333 0.666667 0.191236 Cr\n0.666667 0.333333 0.808771 Cr\n0.000000 0.000000 0.500063 Cr\n0.000000 0.000000 0.000063 Cr\n0.666667 0.333333 0.527858 Ga\n0.333333 0.666667 0.472658 Ga\n0.333333 0.666667 0.027858 Ga\n0.666667 0.333333 0.972658 Ga\n0.000000 0.000000 0.754305 Ga\n0.000000 0.000000 0.254305 Ga\n0.000000 0.000000 0.651537 O\n0.000000 0.000000 0.347922 O\n0.000000 0.000000 0.151537 O\n0.000000 0.000000 0.847922 O\n0.666667 0.333333 0.444786 O\n0.333333 0.666667 0.555247 O\n0.333333 0.666667 0.944786 O\n0.666667 0.333333 0.055247 O\n0.842889 0.685777 0.552684 O\n0.842889 0.157111 0.552684 O\n0.314223 0.157111 0.552684 O\n0.157110 0.314221 0.447177 O\n0.157110 0.842890 0.447177 O\n0.685779 0.842890 0.447177 O\n0.157111 0.314223 0.052684 O\n0.157111 0.842889 0.052684 O\n0.685777 0.842889 0.052684 O\n0.842890 0.685779 0.947177 O\n0.842890 0.157110 0.947177 O\n0.314221 0.157110 0.947177 O\n0.818406 0.636813 0.750337 O\n0.818406 0.181594 0.750337 O\n0.363187 0.181594 0.750337 O\n0.181594 0.363187 0.250337 O\n0.181594 0.818406 0.250337 O\n0.636813 0.818406 0.250337 O\n0.492896 0.985792 0.651540 O\n0.492896 0.507104 0.651540 O\n0.014208 0.507104 0.651540 O\n0.507660 0.015321 0.348557 O\n0.507660 0.492340 0.348557 O\n0.984679 0.492340 0.348557 O\n0.507104 0.014208 0.151540 O\n0.507104 0.492896 0.151540 O\n0.985792 0.492896 0.151540 O\n0.492340 0.984679 0.848557 O\n0.492340 0.507660 0.848557 O\n0.015321 0.507660 0.848557 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Cr-Ga-O-Sr",
"density": 5.088368393491875,
"density_atomic": 0.09175005793049729,
"volume": 697.5472434958181,
"volume_molar": 6.56363701106533,
"formula_full": "Sr2 Cr18 Ga6 O38",
"formula_reduced": "SrCr9Ga3O19",
"formula_anonymous": "AB3C9D19",
"energy": -538.22202738,
"energy_per_atom": -8.4097191778125,
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"energy_uncorrected": -476.13402738,
"band_gap": 1.9673,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.424000Z",
"spacegroup": 186
},
{
"id": "mp-570031",
"created_at": "2022-09-04T14:47:20.418636Z",
"structure_string": "Sr1 Cr2 As2\n1.0\n-2.052132 2.052132 6.130737\n2.052132 -2.052132 6.130737\n2.052132 2.052132 -6.130737\nSr Cr As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.358447 0.358447 0.000000 As\n0.641553 0.641553 0.000000 As\n",
"nsites": 5,
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"elements": [
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"Cr",
"As"
],
"chemical_system": "As-Cr-Sr",
"density": 5.4903473389080455,
"density_atomic": 0.04841575870175397,
"volume": 103.27216043025396,
"volume_molar": 12.438389734005831,
"formula_full": "Sr1 Cr2 As2",
"formula_reduced": "Sr(CrAs)2",
"formula_anonymous": "AB2C2",
"energy": -32.54902152,
"energy_per_atom": -6.509804303999999,
"energy_above_hull": null,
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"energy_uncorrected": -32.54902152,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.402000Z",
"spacegroup": 139
},
{
"id": "mp-642974",
"created_at": "2022-09-04T14:46:16.674548Z",
"structure_string": "Sr2 Cr2 Bi24 Mo8 O68\n1.0\n5.879219 0.000000 0.000000\n0.000000 11.879900 0.000000\n0.000000 5.175785 24.711614\nSr Cr Bi Mo O\n2 2 24 8 68\ndirect\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.016413 0.000000 0.750000 Cr\n0.983587 0.000000 0.250000 Cr\n0.505356 0.769441 0.840740 Bi\n0.987398 0.416833 0.092665 Bi\n0.916130 0.659043 0.754572 Bi\n0.493651 0.138246 0.321262 Bi\n0.418432 0.459531 0.825589 Bi\n0.017557 0.741427 0.600441 Bi\n0.982443 0.741427 0.100441 Bi\n0.982443 0.258573 0.399559 Bi\n0.083870 0.340957 0.245428 Bi\n0.418432 0.540469 0.674411 Bi\n0.494644 0.769441 0.340740 Bi\n0.987398 0.583167 0.407335 Bi\n0.581568 0.459531 0.325589 Bi\n0.494644 0.230559 0.159260 Bi\n0.083870 0.659043 0.254572 Bi\n0.017557 0.258573 0.899559 Bi\n0.581568 0.540469 0.174411 Bi\n0.916130 0.340957 0.745428 Bi\n0.506349 0.861754 0.678738 Bi\n0.493651 0.861754 0.178738 Bi\n0.012602 0.416833 0.592665 Bi\n0.506349 0.138246 0.821262 Bi\n0.505356 0.230559 0.659260 Bi\n0.012602 0.583167 0.907335 Bi\n0.991584 0.926394 0.422510 Mo\n0.008416 0.926394 0.922510 Mo\n0.507377 0.668212 0.512353 Mo\n0.507377 0.331788 0.987647 Mo\n0.492623 0.668212 0.012353 Mo\n0.991584 0.073606 0.077490 Mo\n0.492623 0.331788 0.487647 Mo\n0.008416 0.073606 0.577490 Mo\n0.408870 0.242521 0.242466 O\n0.817207 0.117775 0.240861 O\n0.851370 0.002010 0.696383 O\n0.784745 0.964537 0.104834 O\n0.414959 0.793768 0.536193 O\n0.267363 0.006756 0.079627 O\n0.726844 0.272353 0.333308 O\n0.766311 0.500000 0.250000 O\n0.929596 0.560497 0.133961 O\n0.897024 0.877991 0.490547 O\n0.102976 0.122009 0.509453 O\n0.247782 0.630245 0.345219 O\n0.259163 0.362592 0.659139 O\n0.447462 0.698597 0.939974 O\n0.242598 0.612592 0.050650 O\n0.070404 0.439503 0.866039 O\n0.817207 0.882225 0.259139 O\n0.897024 0.122009 0.009453 O\n0.585041 0.206232 0.463807 O\n0.784745 0.035463 0.395166 O\n0.752218 0.630245 0.845219 O\n0.267363 0.993244 0.420373 O\n0.102976 0.877991 0.990547 O\n0.851370 0.997990 0.803617 O\n0.591130 0.242521 0.742466 O\n0.726238 0.500000 0.750000 O\n0.280082 0.568558 0.527912 O\n0.273762 0.500000 0.250000 O\n0.408870 0.757479 0.257534 O\n0.231681 0.738507 0.163874 O\n0.182793 0.117775 0.740861 O\n0.148630 0.002010 0.196383 O\n0.740837 0.637408 0.340861 O\n0.215255 0.964537 0.604834 O\n0.757402 0.612592 0.550650 O\n0.231681 0.261493 0.336126 O\n0.215255 0.035463 0.895166 O\n0.414959 0.206232 0.963807 O\n0.233689 0.500000 0.750000 O\n0.994491 0.803207 0.890910 O\n0.732637 0.006756 0.579627 O\n0.259163 0.637408 0.840861 O\n0.591130 0.757479 0.757534 O\n0.994491 0.196793 0.609090 O\n0.757402 0.387408 0.949350 O\n0.752218 0.369755 0.654781 O\n0.242598 0.387408 0.449350 O\n0.552538 0.301403 0.060026 O\n0.247782 0.369755 0.154781 O\n0.768319 0.738507 0.663874 O\n0.768319 0.261493 0.836126 O\n0.005509 0.803207 0.390910 O\n0.070404 0.560497 0.633961 O\n0.732637 0.993244 0.920373 O\n0.148630 0.997990 0.303617 O\n0.280082 0.431442 0.972088 O\n0.273156 0.727647 0.666692 O\n0.726844 0.727647 0.166692 O\n0.005509 0.196793 0.109090 O\n0.740837 0.362592 0.159139 O\n0.585041 0.793768 0.036193 O\n0.182793 0.882225 0.759139 O\n0.273156 0.272353 0.833308 O\n0.929596 0.439503 0.366039 O\n0.552538 0.698597 0.439974 O\n0.719918 0.568558 0.027912 O\n0.447462 0.301403 0.560026 O\n0.719918 0.431442 0.472088 O\n",
"nsites": 104,
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"elements": [
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"chemical_system": "Bi-Cr-Mo-O-Sr",
"density": 6.879173184684985,
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"volume": 1725.9711592286012,
"volume_molar": 9.994270450552895,
"formula_full": "Sr2 Cr2 Bi24 Mo8 O68",
"formula_reduced": "SrCrBi12(Mo2O17)2",
"formula_anonymous": "ABC4D12E34",
"energy": -735.6270808600001,
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"updated_at": "2021-11-28T01:37:30.790000Z",
"spacegroup": 13
},
{
"id": "mp-1518707",
"created_at": "2022-09-04T14:47:16.528223Z",
"structure_string": "Sr1 Cr1 Bi1 Sb1 O6\n1.0\n0.000000 -4.031276 -4.031276\n4.031276 0.000000 -4.031276\n4.031276 -4.031276 -0.000000\nSr Cr Bi Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 -0.000000 Cr\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Sb\n0.748595 0.251405 0.251405 O\n0.251405 0.748595 0.748595 O\n0.748595 0.251405 0.748595 O\n0.251405 0.748595 0.251405 O\n0.748595 0.748595 0.251405 O\n0.251405 0.251405 0.748595 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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],
"chemical_system": "Bi-Cr-O-Sb-Sr",
"density": 7.177589745697717,
"density_atomic": 0.0763207106047514,
"volume": 131.0260337038508,
"volume_molar": 7.890572181890937,
"formula_full": "Sr1 Cr1 Bi1 Sb1 O6",
"formula_reduced": "SrCrBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -69.78196178,
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"updated_at": "2021-11-28T01:38:00.452000Z",
"spacegroup": 216
},
{
"id": "mp-1179168",
"created_at": "2022-09-04T14:48:21.723232Z",
"structure_string": "Sr1 Cr1 Cu3 Se4\n1.0\n6.042596 0.000877 0.004854\n0.000890 6.030872 0.001485\n0.004963 0.001513 6.015735\nSr Cr Cu Se\n1 1 3 4\ndirect\n0.499041 0.499362 0.500170 Sr\n0.999829 0.001064 0.000453 Cr\n0.999923 0.499650 0.999925 Cu\n0.000340 0.999710 0.499705 Cu\n0.500329 0.999915 0.999835 Cu\n0.226332 0.225900 0.225451 Se\n0.774108 0.773750 0.225795 Se\n0.225746 0.774653 0.775013 Se\n0.774354 0.225995 0.773654 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.893874521374225,
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"volume": 219.22599140292243,
"volume_molar": 14.668997538654985,
"formula_full": "Sr1 Cr1 Cu3 Se4",
"formula_reduced": "SrCrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.80542793,
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"updated_at": "2021-11-28T01:39:27.425000Z",
"spacegroup": 215
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{
"id": "mp-566608",
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"structure_string": "Sr2 Cr2 F8\n1.0\n-2.770217 2.935225 5.672788\n2.770217 -2.935225 5.672788\n2.770217 2.935225 -5.672788\nSr Cr F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.250000 0.250000 0.000000 Cr\n0.750000 0.750000 0.000000 Cr\n0.670677 0.047990 0.973903 F\n0.574087 0.547990 0.377312 F\n0.425913 0.452010 0.622688 F\n0.829323 0.803225 0.377312 F\n0.925913 0.303225 0.973903 F\n0.074087 0.696775 0.026097 F\n0.170677 0.196775 0.622688 F\n0.329323 0.952010 0.026097 F\n",
"nsites": 12,
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"density": 3.8809288552281673,
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"volume": 184.50652645203252,
"volume_molar": 9.259368945273362,
"formula_full": "Sr2 Cr2 F8",
"formula_reduced": "SrCrF4",
"formula_anonymous": "ABC4",
"energy": -79.00527945,
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"updated_at": "2021-11-28T01:36:23.922000Z",
"spacegroup": 72
},
{
"id": "mp-557064",
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"structure_string": "Sr2 Cr2 F8\n1.0\n5.710724 0.000000 0.000000\n0.000000 5.724383 0.000000\n2.855362 2.862191 5.603296\nSr Cr F\n2 2 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.750000 0.750000 0.500000 Cr\n0.250000 0.250000 0.500000 Cr\n0.315678 0.939139 0.744073 F\n0.815678 0.816788 0.744073 F\n0.184322 0.183212 0.255927 F\n0.559751 0.560861 0.255927 F\n0.059751 0.683212 0.255927 F\n0.940249 0.316788 0.744073 F\n0.440249 0.439139 0.744073 F\n0.684322 0.060861 0.255927 F\n",
"nsites": 12,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-F-Sr",
"density": 3.909164935788976,
"density_atomic": 0.0655115426845827,
"volume": 183.17382721051456,
"volume_molar": 9.192488091746974,
"formula_full": "Sr2 Cr2 F8",
"formula_reduced": "SrCrF4",
"formula_anonymous": "ABC4",
"energy": -78.81920670000001,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:44.301000Z",
"spacegroup": 140
},
{
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