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{
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"results": [
{
"id": "mp-1349240",
"created_at": "2022-09-04T14:39:06.046774Z",
"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n-5.557385 0.000000 0.000000\n2.779578 4.843774 0.000000\n-0.069573 -3.085289 -22.839976\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.609866 0.940228 0.154084 Sr\n0.200912 0.652321 0.045484 La\n0.401411 0.551926 0.348562 La\n0.036310 0.224760 0.256007 La\n0.198060 0.156748 0.551570 La\n0.801830 0.844134 0.446953 La\n0.996661 0.757142 0.750798 La\n0.600985 0.445216 0.647435 La\n0.786946 0.361585 0.948976 La\n0.400024 0.046428 0.847826 La\n0.267102 0.619226 0.202825 Mg\n0.934629 0.283316 0.094853 Ga\n0.702099 0.899613 0.298580 Ga\n0.500431 0.499656 0.499522 Ga\n0.099760 0.199473 0.401854 Ga\n0.299675 0.100729 0.699687 Ga\n0.899258 0.800593 0.599377 Ga\n0.099823 0.700356 0.899086 Ga\n0.698744 0.400719 0.799160 Ga\n0.503646 0.995687 0.000984 Ga\n0.664803 0.681542 0.066217 O\n0.651681 0.215445 0.046246 O\n0.494104 0.290762 0.262863 O\n0.487242 0.789179 0.241738 O\n0.155058 0.218113 0.034031 O\n0.424590 0.992677 0.355609 O\n0.103452 0.393416 0.159070 O\n0.287084 0.900620 0.467343 O\n0.107124 0.904807 0.131090 O\n0.266865 0.412174 0.441231 O\n0.978890 0.826085 0.249755 O\n0.238251 0.584707 0.559471 O\n0.931806 0.991135 0.362174 O\n0.083782 0.499854 0.666935 O\n0.921779 0.499388 0.336413 O\n0.062948 0.013613 0.641528 O\n0.762397 0.419416 0.441721 O\n0.038182 0.185696 0.759799 O\n0.737215 0.584194 0.560032 O\n0.881324 0.099620 0.866122 O\n0.718634 0.098475 0.533470 O\n0.861289 0.613187 0.842265 O\n0.563512 0.014887 0.641134 O\n0.837544 0.792056 0.960248 O\n0.537515 0.184578 0.759358 O\n0.518091 0.700176 0.733627 O\n0.362348 0.615176 0.840188 O\n0.338124 0.787091 0.956966 O\n0.326111 0.301712 0.933210 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.626687012320859,
"density_atomic": 0.07969775364466879,
"volume": 614.8228495682042,
"volume_molar": 7.55622396441639,
"formula_full": "Sr1 La9 Mg1 Ga9 O29",
"formula_reduced": "SrLa9MgGa9O29",
"formula_anonymous": "ABC9D9E29",
"energy": -189.50677936,
"energy_per_atom": -3.8674852930612245,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -169.58377936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2101419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.276000Z",
"spacegroup": 1
},
{
"id": "mp-1077017",
"created_at": "2022-09-04T14:39:06.050518Z",
"structure_string": "Hf2 V4\n1.0\n-2.625408 2.625408 3.565635\n2.625408 -2.625408 3.565635\n2.625408 2.625408 -3.565635\nHf V\n2 4\ndirect\n0.500000 0.500000 0.000000 Hf\n0.250000 0.750000 0.500000 Hf\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hf",
"V"
],
"chemical_system": "Hf-V",
"density": 9.47163160017764,
"density_atomic": 0.06103244471776393,
"volume": 98.30836742237948,
"volume_molar": 9.867113775056128,
"formula_full": "Hf2 V4",
"formula_reduced": "HfV2",
"formula_anonymous": "AB2",
"energy": -56.04737833,
"energy_per_atom": -9.341229721666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.04737833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0691685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.714000Z",
"spacegroup": 141
},
{
"id": "mp-1074455",
"created_at": "2022-09-04T14:39:06.054452Z",
"structure_string": "Mg8 Si6\n1.0\n4.849521 0.000000 0.000000\n-1.208814 7.404853 0.000000\n-1.306712 -1.101817 8.134447\nMg Si\n8 6\ndirect\n0.669346 0.473896 0.851508 Mg\n0.775440 0.031301 0.982681 Mg\n0.792356 0.024294 0.600714 Mg\n0.219026 0.022514 0.373118 Mg\n0.568963 0.742934 0.241714 Mg\n0.082254 0.417148 0.550382 Mg\n0.043641 0.420902 0.164744 Mg\n0.194795 0.742869 0.802756 Mg\n0.348279 0.080238 0.730722 Si\n0.137055 0.309910 0.856225 Si\n0.733044 0.156189 0.301078 Si\n0.638825 0.654560 0.584847 Si\n0.021700 0.758132 0.096549 Si\n0.525247 0.415102 0.363071 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.063270497730818,
"density_atomic": 0.047927493407184496,
"volume": 292.10791144569544,
"volume_molar": 12.565106855968521,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.15958948,
"energy_per_atom": -3.1542563914285715,
"energy_above_hull": null,
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"energy_uncorrected": -44.58558948,
"band_gap": 0.0,
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"total_magnetization": 0.0008833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.794000Z",
"spacegroup": 1
},
{
"id": "mp-1180514",
"created_at": "2022-09-04T14:39:06.058183Z",
"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti",
"density": 2.4998701390821267,
"density_atomic": 0.059844530417270864,
"volume": 100.25978912633303,
"volume_molar": 10.06297604477825,
"formula_full": "Li1 Ti1 S2 O2",
"formula_reduced": "LiTi(SO)2",
"formula_anonymous": "ABC2D2",
"energy": -35.434940270000006,
"energy_per_atom": -5.905823378333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -34.10694027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0012553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.792000Z",
"spacegroup": 12
},
{
"id": "mp-1247603",
"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9456127968295296,
"density_atomic": 0.07633472841751171,
"volume": 471.6071013326793,
"volume_molar": 7.889123187891608,
"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -279.27768099,
"energy_per_atom": -7.757713360833334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -253.86168099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9998729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.558000Z",
"spacegroup": 8
},
{
"id": "mp-1978268",
"created_at": "2022-09-04T14:39:06.060699Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087376223837956,
"density_atomic": 0.11204324037049754,
"volume": 428.40603182554,
"volume_molar": 5.374836304346753,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -314.44435319,
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"energy_uncorrected": -281.45635319,
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"updated_at": "2021-11-28T01:34:42.291000Z",
"spacegroup": 2
},
{
"id": "mp-725933",
"created_at": "2022-09-04T14:39:06.065088Z",
"structure_string": "Rb6 Se6 O24\n1.0\n4.695600 0.000000 0.000000\n-0.298810 7.743466 0.000000\n-0.786739 -1.076437 19.707713\nRb Se O\n6 6 24\ndirect\n0.689333 0.823910 0.092630 Rb\n0.310667 0.176090 0.907370 Rb\n0.300945 0.261427 0.251888 Rb\n0.699055 0.738573 0.748112 Rb\n0.867121 0.821026 0.410510 Rb\n0.132879 0.178974 0.589490 Rb\n0.837317 0.324560 0.090272 Se\n0.162683 0.675440 0.909728 Se\n0.298751 0.757412 0.251856 Se\n0.701249 0.242588 0.748144 Se\n0.745315 0.321657 0.422245 Se\n0.254685 0.678343 0.577755 Se\n0.745132 0.200383 0.152755 O\n0.254868 0.799617 0.847245 O\n0.925395 0.205423 0.022493 O\n0.074605 0.794577 0.977507 O\n0.110820 0.463065 0.119746 O\n0.889180 0.536935 0.880254 O\n0.564982 0.452164 0.066933 O\n0.435018 0.547836 0.933067 O\n0.419759 0.887522 0.317460 O\n0.580241 0.112478 0.682540 O\n0.188841 0.873130 0.188109 O\n0.811159 0.126870 0.811891 O\n0.036170 0.622990 0.278664 O\n0.963830 0.377010 0.721336 O\n0.558281 0.624983 0.224636 O\n0.441719 0.375017 0.775364 O\n0.537545 0.467521 0.391746 O\n0.462455 0.532479 0.608254 O\n0.925511 0.213506 0.365822 O\n0.074489 0.786494 0.634178 O\n0.054775 0.462172 0.469006 O\n0.945225 0.537828 0.530994 O\n0.622776 0.200355 0.481906 O\n0.377224 0.799645 0.518094 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Se",
"O"
],
"chemical_system": "O-Rb-Se",
"density": 3.1760111841358127,
"density_atomic": 0.050238860685746366,
"volume": 716.5767596758782,
"volume_molar": 11.987016978091194,
"formula_full": "Rb6 Se6 O24",
"formula_reduced": "RbSeO4",
"formula_anonymous": "ABC4",
"energy": -180.30693755,
"energy_per_atom": -5.008526043055555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:30.459000Z",
"spacegroup": 2
},
{
"id": "mp-1333085",
"created_at": "2022-09-04T14:39:06.068992Z",
"structure_string": "Sr2 Mg2 Co2 P4 O16\n1.0\n5.543862 0.000000 0.000000\n-1.006126 6.882315 0.000000\n-1.911851 -3.632605 8.428751\nSr Mg Co P O\n2 2 2 4 16\ndirect\n0.200050 0.750818 0.051777 Sr\n0.799950 0.249182 0.948223 Sr\n0.337314 0.732215 0.649841 Mg\n0.662686 0.267785 0.350159 Mg\n0.077196 0.289624 0.558598 Co\n0.922804 0.710376 0.441402 Co\n0.159042 0.188515 0.237346 P\n0.840958 0.811485 0.762654 P\n0.540738 0.721499 0.303582 P\n0.459262 0.278501 0.696418 P\n0.930085 0.664613 0.887409 O\n0.450688 0.263174 0.211337 O\n0.898050 0.036417 0.761159 O\n0.259716 0.420842 0.694259 O\n0.549312 0.736826 0.788663 O\n0.426422 0.170279 0.576092 O\n0.573578 0.829721 0.423908 O\n0.393898 0.129927 0.865957 O\n0.101950 0.963583 0.238841 O\n0.606102 0.870073 0.134043 O\n0.069915 0.335387 0.112591 O\n0.979222 0.194408 0.398325 O\n0.020778 0.805592 0.601675 O\n0.256545 0.583416 0.367858 O\n0.740284 0.579158 0.305741 O\n0.743455 0.416584 0.632142 O\n",
"nsites": 26,
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"elements": [
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"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.725945916884731,
"density_atomic": 0.08084686175202242,
"volume": 321.5956616813218,
"volume_molar": 7.448824394039455,
"formula_full": "Sr2 Mg2 Co2 P4 O16",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.84547685,
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"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
},
{
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