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{
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"results": [
{
"id": "mp-1247241",
"created_at": "2022-09-04T14:45:57.283667Z",
"structure_string": "Y2 Mg2 V2 S8\n1.0\n6.631750 0.002313 3.827710\n2.222649 6.155745 3.810584\n0.050787 0.014977 7.567369\nY Mg V S\n2 2 2 8\ndirect\n0.500004 0.500014 0.499979 Y\n0.999996 0.499988 0.500009 Y\n0.877066 0.873004 0.872861 Mg\n0.122935 0.126988 0.127143 Mg\n0.500004 0.499990 0.999999 V\n0.499990 0.000048 0.500023 V\n0.711570 0.754470 0.754263 S\n0.268707 0.231337 0.731172 S\n0.268776 0.731135 0.231456 S\n0.720281 0.245590 0.245635 S\n0.731209 0.268858 0.768533 S\n0.279721 0.754402 0.754354 S\n0.288433 0.245512 0.245744 S\n0.731311 0.768658 0.268832 S\n",
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"chemical_system": "Mg-S-V-Y",
"density": 3.1587516119397137,
"density_atomic": 0.04553745006900743,
"volume": 307.4392610650005,
"volume_molar": 13.224589323455861,
"formula_full": "Y2 Mg2 V2 S8",
"formula_reduced": "YMgVS4",
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"spacegroup": 74
},
{
"id": "mp-561870",
"created_at": "2022-09-04T14:45:57.312687Z",
"structure_string": "Sr8 Co4 Re4 O24\n1.0\n5.637018 -0.004423 -0.000813\n-0.004630 5.658809 -0.001393\n-0.001173 -0.005578 16.007004\nSr Co Re O\n8 4 4 24\ndirect\n0.479145 0.496664 0.374183 Sr\n0.480989 0.496660 0.874594 Sr\n0.018423 0.995792 0.125517 Sr\n0.018493 0.997355 0.624506 Sr\n0.980248 0.003983 0.375116 Sr\n0.982149 0.002757 0.875106 Sr\n0.520668 0.504461 0.125468 Sr\n0.517755 0.502477 0.625598 Sr\n0.000224 0.500606 0.749915 Co\n0.500324 0.999213 0.500149 Co\n0.999915 0.500118 0.250132 Co\n0.499980 0.999889 0.000154 Co\n0.500210 0.999877 0.249690 Re\n0.499753 0.999888 0.749796 Re\n0.000596 0.500181 0.000145 Re\n0.999370 0.500089 0.500361 Re\n0.283151 0.734389 0.236230 O\n0.282625 0.736390 0.735583 O\n0.783909 0.764183 0.013649 O\n0.783011 0.763322 0.514366 O\n0.216268 0.236855 0.486043 O\n0.216885 0.236407 0.986470 O\n0.716478 0.265864 0.263235 O\n0.716880 0.263213 0.764332 O\n0.766709 0.785642 0.235911 O\n0.764793 0.784699 0.736032 O\n0.233301 0.212887 0.263721 O\n0.234383 0.215133 0.763596 O\n0.265637 0.715617 0.014963 O\n0.264925 0.715553 0.514335 O\n0.733796 0.285044 0.485999 O\n0.735512 0.285124 0.985189 O\n0.507944 0.945199 0.368794 O\n0.504564 0.947169 0.869395 O\n0.494306 0.054044 0.130941 O\n0.494065 0.052009 0.630502 O\n0.995794 0.446130 0.119190 O\n0.993225 0.447988 0.619572 O\n0.006814 0.552441 0.380920 O\n0.006784 0.554689 0.880602 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Co",
"Re",
"O"
],
"chemical_system": "Co-O-Re-Sr",
"density": 6.717249014302168,
"density_atomic": 0.07833859917310608,
"volume": 510.603973293055,
"volume_molar": 7.687322499465146,
"formula_full": "Sr8 Co4 Re4 O24",
"formula_reduced": "Sr2CoReO6",
"formula_anonymous": "ABC2D6",
"energy": -309.45640556,
"energy_per_atom": -7.736410139,
"energy_above_hull": null,
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"energy_uncorrected": -286.41640556,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.390000Z",
"spacegroup": 14
},
{
"id": "mp-1219567",
"created_at": "2022-09-04T14:45:57.318623Z",
"structure_string": "Rb1 N3\n1.0\n0.000000 3.994961 0.000000\n0.115017 0.000000 4.466608\n4.466608 0.000000 0.115017\nRb N\n1 3\ndirect\n0.500000 0.502668 0.497332 Rb\n0.000000 0.019949 0.980051 N\n0.000000 0.998657 0.271273 N\n0.000000 0.728727 0.001343 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"N"
],
"chemical_system": "N-Rb",
"density": 2.6578955569883753,
"density_atomic": 0.050220361854243445,
"volume": 79.64896811395663,
"volume_molar": 11.991432434274964,
"formula_full": "Rb1 N3",
"formula_reduced": "RbN3",
"formula_anonymous": "AB3",
"energy": -24.45276903,
"energy_per_atom": -6.1131922575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.36976903,
"band_gap": 1.7845,
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"total_magnetization": 0.000118,
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"updated_at": "2021-11-28T01:37:08.625000Z",
"spacegroup": 38
},
{
"id": "mp-1094170",
"created_at": "2022-09-04T14:45:57.325881Z",
"structure_string": "La4 Mg2\n1.0\n1.822670 -9.274204 0.000000\n1.822670 9.274204 0.000000\n0.000000 0.000000 5.749656\nLa Mg\n4 2\ndirect\n0.444450 0.555550 0.250000 La\n0.775149 0.224851 0.250000 La\n0.224851 0.775149 0.750000 La\n0.555550 0.444450 0.750000 La\n0.111123 0.888877 0.250000 Mg\n0.888877 0.111123 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.161740717200402,
"density_atomic": 0.03086701996890305,
"volume": 194.38222433019754,
"volume_molar": 19.50995193597244,
"formula_full": "La4 Mg2",
"formula_reduced": "La2Mg",
"formula_anonymous": "AB2",
"energy": -22.81092744,
"energy_per_atom": -3.80182124,
"energy_above_hull": null,
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"energy_uncorrected": -22.81092744,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:08.657000Z",
"spacegroup": 63
},
{
"id": "mp-764102",
"created_at": "2022-09-04T14:45:57.328802Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n-0.025993 -0.009988 5.169994\n-0.004392 6.614981 -0.013235\n-10.565885 0.007733 0.049035\nLi Fe Si O\n6 4 4 16\ndirect\n0.635433 0.247209 0.911988 Li\n0.234880 0.997124 0.839356 Li\n0.756144 0.497181 0.659881 Li\n0.641069 0.254733 0.421333 Li\n0.234334 0.501851 0.345332 Li\n0.757843 0.999661 0.157144 Li\n0.234495 0.519757 0.821058 Fe\n0.746433 0.990435 0.667943 Fe\n0.246122 0.990889 0.332201 Fe\n0.755630 0.513680 0.163467 Fe\n0.748374 0.749010 0.911173 Si\n0.254175 0.240689 0.592273 Si\n0.745489 0.748385 0.413058 Si\n0.252296 0.258925 0.091465 Si\n0.205504 0.256786 0.940366 O\n0.059151 0.757747 0.886830 O\n0.619558 0.957139 0.853317 O\n0.635803 0.537044 0.847984 O\n0.131948 0.044782 0.661534 O\n0.131407 0.448924 0.647014 O\n0.575262 0.244650 0.602049 O\n0.687523 0.738273 0.561349 O\n0.207467 0.231410 0.432239 O\n0.056397 0.758073 0.374444 O\n0.632535 0.542219 0.338158 O\n0.617585 0.954133 0.342695 O\n0.113072 0.449278 0.167384 O\n0.143415 0.054531 0.165505 O\n0.574404 0.270820 0.113669 O\n0.689459 0.744721 0.067771 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.910624237980786,
"density_atomic": 0.08302497701133543,
"volume": 361.3370467528595,
"volume_molar": 7.253408524494737,
"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -221.11459145,
"energy_per_atom": -7.370486381666667,
"energy_above_hull": null,
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"energy_uncorrected": -201.09859145,
"band_gap": 0.5410999999999997,
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"total_magnetization": 17.9998695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.711000Z",
"spacegroup": 1
},
{
"id": "mp-23507",
"created_at": "2022-09-04T14:45:57.358698Z",
"structure_string": "In2 Sn4 Br10\n1.0\n-4.219649 4.219649 7.413930\n4.219649 -4.219649 7.413930\n4.219649 4.219649 -7.413930\nIn Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.175383 0.324617 0.500000 Sn\n0.675383 0.175383 0.850766 Sn\n0.824617 0.675383 0.500000 Sn\n0.324617 0.824617 0.149234 Sn\n0.703429 0.203429 0.177387 Br\n0.973958 0.473958 0.177387 Br\n0.296571 0.796571 0.822613 Br\n0.796571 0.973958 0.500000 Br\n0.473958 0.296571 0.500000 Br\n0.203429 0.026042 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.026042 0.526042 0.822613 Br\n0.526042 0.703429 0.500000 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Br"
],
"chemical_system": "Br-In-Sn",
"density": 4.728202031748942,
"density_atomic": 0.030301132211961915,
"volume": 528.0330744104576,
"volume_molar": 19.87430937522081,
"formula_full": "In2 Sn4 Br10",
"formula_reduced": "InSn2Br5",
"formula_anonymous": "AB2C5",
"energy": -55.22019168999999,
"energy_per_atom": -3.4512619806249996,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:13.808000Z",
"spacegroup": 140
},
{
"id": "mp-1075955",
"created_at": "2022-09-04T14:45:57.340998Z",
"structure_string": "Sr5 Ca3 Fe7 Co1 O24\n1.0\n5.485608 5.480302 0.000000\n-5.485608 5.480302 0.000000\n0.000000 0.005619 7.759792\nSr Ca Fe Co O\n5 3 7 1 24\ndirect\n0.251054 0.749081 0.749386 Sr\n0.748931 0.748931 0.749512 Sr\n0.251066 0.251066 0.749435 Sr\n0.749081 0.251054 0.749386 Sr\n0.251115 0.251115 0.250419 Sr\n0.250757 0.749013 0.250418 Ca\n0.748976 0.748976 0.250314 Ca\n0.749013 0.250757 0.250418 Ca\n0.999290 0.500664 0.002080 Fe\n0.500641 0.500641 0.002717 Fe\n0.999064 0.500593 0.498079 Fe\n0.999350 0.999350 0.002030 Fe\n0.500664 0.999290 0.002080 Fe\n0.999326 0.999326 0.497916 Fe\n0.500593 0.999064 0.498079 Fe\n0.500603 0.500603 0.497880 Co\n0.999358 0.750694 0.006364 O\n0.500378 0.749512 0.006445 O\n0.999239 0.748923 0.493921 O\n0.500201 0.741912 0.494011 O\n0.997096 0.249300 0.004023 O\n0.503093 0.250477 0.004025 O\n0.997158 0.251058 0.495783 O\n0.503788 0.258042 0.495291 O\n0.999571 0.500694 0.749185 O\n0.500942 0.500942 0.744376 O\n0.997005 0.502582 0.250834 O\n0.502809 0.502809 0.255743 O\n0.999526 0.999526 0.750517 O\n0.500694 0.999571 0.749185 O\n0.997120 0.997120 0.249452 O\n0.502582 0.997005 0.250834 O\n0.250477 0.503093 0.004025 O\n0.749512 0.500378 0.006445 O\n0.258042 0.503788 0.495291 O\n0.741912 0.500201 0.494011 O\n0.249300 0.997096 0.004023 O\n0.750694 0.999358 0.006364 O\n0.251058 0.997158 0.495783 O\n0.748923 0.999239 0.493921 O\n",
"nsites": 40,
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"elements": [
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"O"
],
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"density": 4.954859489328006,
"density_atomic": 0.08573351979045499,
"volume": 466.561971300907,
"volume_molar": 7.024254661092854,
"formula_full": "Sr5 Ca3 Fe7 Co1 O24",
"formula_reduced": "Sr5Ca3Fe7CoO24",
"formula_anonymous": "AB3C5D7E24",
"energy": -286.49144239,
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"updated_at": "2021-11-28T01:37:13.461000Z",
"spacegroup": 8
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{
"id": "mp-1518926",
"created_at": "2022-09-04T14:45:57.345055Z",
"structure_string": "Ba2 Sr2 Nd2 Cr2 O12\n1.0\n5.926473 0.051773 0.015382\n0.052962 5.898968 -0.011232\n0.023031 -0.014700 8.406912\nBa Sr Nd Cr O\n2 2 2 2 12\ndirect\n0.997716 0.012013 0.247394 Ba\n0.002284 0.987987 0.752606 Ba\n0.499690 0.515825 0.251420 Sr\n0.500310 0.484175 0.748580 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.200936 0.253132 0.974289 O\n0.300110 0.743130 0.526450 O\n0.799064 0.746868 0.025711 O\n0.699890 0.256870 0.473550 O\n0.247201 0.700138 0.972116 O\n0.259939 0.198771 0.522039 O\n0.752799 0.299862 0.027884 O\n0.740061 0.801229 0.477961 O\n0.456532 0.988023 0.273910 O\n0.058718 0.497540 0.224443 O\n0.543468 0.011977 0.726090 O\n0.941282 0.502460 0.775557 O\n",
"nsites": 20,
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"elements": [
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"Nd",
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],
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"density": 5.844560499526531,
"density_atomic": 0.06805495946906055,
"volume": 293.88012506410337,
"volume_molar": 8.848937398512172,
"formula_full": "Ba2 Sr2 Nd2 Cr2 O12",
"formula_reduced": "BaSrNdCrO6",
"formula_anonymous": "ABCDE6",
"energy": -151.63791057,
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"updated_at": "2021-11-28T01:37:09.642000Z",
"spacegroup": 2
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{
"id": "mp-1111651",
"created_at": "2022-09-04T14:45:57.376613Z",
"structure_string": "K2 Na1 As1 Cl6\n1.0\n0.000000 5.240396 5.240396\n5.240396 0.000000 5.240396\n5.240396 5.240396 0.000000\nK Na As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.761138 0.238862 0.238862 Cl\n0.238862 0.238862 0.761138 Cl\n0.238862 0.761138 0.761138 Cl\n0.238862 0.761138 0.238862 Cl\n0.761138 0.238862 0.761138 Cl\n0.761138 0.761138 0.238862 Cl\n",
"nsites": 10,
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"elements": [
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"As",
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],
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"density": 2.2432725685398585,
"density_atomic": 0.0347438294836064,
"volume": 287.8208921880192,
"volume_molar": 17.33297926425036,
"formula_full": "K2 Na1 As1 Cl6",
"formula_reduced": "K2NaAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.92238418,
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"updated_at": "2021-11-28T01:37:11.791000Z",
"spacegroup": 225
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{
"id": "mp-1100555",
"created_at": "2022-09-04T14:45:57.342758Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.085779 0.000000 0.000000\n-1.896340 7.544132 0.000000\n-1.189370 -1.655554 7.738360\nLi Mn O\n9 7 16\ndirect\n0.496288 0.634003 0.378828 Li\n0.978334 0.245915 0.738390 Li\n0.504117 0.875252 0.137622 Li\n0.021666 0.754085 0.261610 Li\n0.503712 0.365997 0.621172 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.495883 0.124748 0.862378 Li\n0.500000 0.000000 0.500000 Li\n0.993608 0.875636 0.615215 Mn\n0.006392 0.124364 0.384785 Mn\n0.500000 0.500000 0.000000 Mn\n0.490887 0.754122 0.738526 Mn\n0.006534 0.373586 0.128956 Mn\n0.993466 0.626414 0.871044 Mn\n0.509113 0.245878 0.261474 Mn\n0.743277 0.644111 0.621401 O\n0.249403 0.266446 0.003543 O\n0.786307 0.886483 0.394790 O\n0.226422 0.759907 0.504802 O\n0.742809 0.386287 0.874956 O\n0.249818 0.016903 0.252346 O\n0.243889 0.522203 0.754763 O\n0.777739 0.130874 0.154886 O\n0.257191 0.613713 0.125044 O\n0.773578 0.240093 0.495198 O\n0.222261 0.869126 0.845114 O\n0.750597 0.733554 0.996457 O\n0.256723 0.355889 0.378599 O\n0.750182 0.983097 0.747654 O\n0.756111 0.477797 0.245237 O\n0.213693 0.113517 0.605210 O\n",
"nsites": 32,
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"elements": [
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],
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