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"results": [
{
"id": "mp-556656",
"created_at": "2022-09-04T14:40:28.309472Z",
"structure_string": "Mn12 B28 Cl4 O52\n1.0\n8.776410 0.000000 0.000000\n0.000000 8.778342 0.000000\n0.000000 0.000000 12.431005\nMn B Cl O\n12 28 4 52\ndirect\n0.480827 0.535782 0.499098 Mn\n0.761197 0.252299 0.219566 Mn\n0.980827 0.464218 0.499098 Mn\n0.738803 0.252299 0.719566 Mn\n0.982230 0.036138 0.503134 Mn\n0.261197 0.747701 0.219566 Mn\n0.519173 0.464218 0.999098 Mn\n0.019173 0.535782 0.999098 Mn\n0.517770 0.036138 0.003134 Mn\n0.238803 0.747701 0.719566 Mn\n0.482230 0.963862 0.503134 Mn\n0.017770 0.963862 0.003134 Mn\n0.753505 0.599144 0.668709 B\n0.002949 0.504711 0.248808 B\n0.458514 0.249184 0.351536 B\n0.257786 0.246837 0.496077 B\n0.002041 0.996606 0.250416 B\n0.502041 0.003394 0.250416 B\n0.904717 0.750043 0.819856 B\n0.246495 0.400856 0.168709 B\n0.246118 0.097880 0.169597 B\n0.041486 0.249184 0.851536 B\n0.595283 0.750043 0.319856 B\n0.541486 0.750816 0.851536 B\n0.253882 0.097880 0.669597 B\n0.757786 0.753163 0.496077 B\n0.753882 0.902120 0.669597 B\n0.746495 0.599144 0.168709 B\n0.997959 0.003394 0.750416 B\n0.253505 0.400856 0.668709 B\n0.958514 0.750816 0.351536 B\n0.502949 0.495289 0.248808 B\n0.242214 0.246837 0.996077 B\n0.997051 0.495289 0.748808 B\n0.497051 0.504711 0.748808 B\n0.404717 0.249957 0.819856 B\n0.095283 0.249957 0.319856 B\n0.746118 0.902120 0.169597 B\n0.742214 0.753163 0.996077 B\n0.497959 0.996606 0.750416 B\n0.773565 0.250154 0.510644 Cl\n0.226435 0.749846 0.010644 Cl\n0.273565 0.749846 0.510644 Cl\n0.726435 0.250154 0.010644 Cl\n0.615102 0.676806 0.934751 O\n0.470029 0.841702 0.274167 O\n0.970029 0.158298 0.274167 O\n0.815156 0.636957 0.064875 O\n0.884898 0.676806 0.434751 O\n0.643213 0.817774 0.422173 O\n0.660362 0.487888 0.726297 O\n0.532399 0.907712 0.851380 O\n0.041671 0.667410 0.277704 O\n0.529971 0.158298 0.774167 O\n0.179415 0.124338 0.062901 O\n0.384898 0.323194 0.434751 O\n0.593032 0.535195 0.153117 O\n0.835978 0.023822 0.724175 O\n0.406968 0.464805 0.653117 O\n0.906968 0.535195 0.653117 O\n0.820585 0.875662 0.562901 O\n0.356787 0.182226 0.922173 O\n0.045969 0.406108 0.339027 O\n0.339638 0.512112 0.226297 O\n0.454031 0.406108 0.839027 O\n0.664022 0.023822 0.224175 O\n0.029971 0.841702 0.774167 O\n0.115102 0.323194 0.934751 O\n0.315156 0.363043 0.064875 O\n0.467601 0.092288 0.351380 O\n0.967601 0.907712 0.351380 O\n0.954031 0.593892 0.839027 O\n0.184844 0.363043 0.564875 O\n0.272233 0.250038 0.735673 O\n0.592231 0.942876 0.659320 O\n0.684844 0.636957 0.564875 O\n0.679415 0.875662 0.062901 O\n0.092231 0.057124 0.659320 O\n0.545969 0.593892 0.339027 O\n0.335978 0.976178 0.724175 O\n0.093032 0.464805 0.153117 O\n0.458329 0.667410 0.777704 O\n0.839638 0.487888 0.226297 O\n0.541671 0.332590 0.277704 O\n0.727767 0.749962 0.235673 O\n0.407769 0.057124 0.159320 O\n0.958329 0.332590 0.777704 O\n0.160362 0.512112 0.726297 O\n0.227767 0.250038 0.235673 O\n0.320585 0.124338 0.562901 O\n0.032399 0.092288 0.851380 O\n0.164022 0.976178 0.224175 O\n0.772233 0.749962 0.735673 O\n0.907769 0.942876 0.159320 O\n0.143213 0.182226 0.422173 O\n0.856787 0.817774 0.922173 O\n",
"nsites": 96,
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"elements": [
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"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Mn-O",
"density": 3.3563069978013464,
"density_atomic": 0.10023873829528065,
"volume": 957.7135709470496,
"volume_molar": 6.007797845838937,
"formula_full": "Mn12 B28 Cl4 O52",
"formula_reduced": "Mn3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy": -817.6207676200002,
"energy_per_atom": -8.516882996041668,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -759.42476762,
"band_gap": 4.2083,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0017342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.290000Z",
"spacegroup": 29
},
{
"id": "mp-1198723",
"created_at": "2022-09-04T14:40:22.284178Z",
"structure_string": "Rb2 Ni1 P4 H8 O16\n1.0\n6.667069 -0.022409 2.279235\n0.105548 7.345977 0.991470\n-0.076632 -0.025201 7.764267\nRb Ni P H O\n2 1 4 8 16\ndirect\n0.402736 0.284314 0.211291 Rb\n0.597264 0.715686 0.788709 Rb\n0.000000 0.500000 0.000000 Ni\n0.738513 0.799277 0.252004 P\n0.261487 0.200723 0.747996 P\n0.149706 0.738892 0.260907 P\n0.850294 0.261108 0.739093 P\n0.420304 0.734290 0.413745 H\n0.579696 0.265710 0.586255 H\n0.234328 0.969016 0.042427 H\n0.765672 0.030984 0.957573 H\n0.881828 0.316870 0.344607 H\n0.118172 0.683130 0.655393 H\n0.883090 0.180710 0.200228 H\n0.116910 0.819290 0.799772 H\n0.748109 0.648016 0.135431 O\n0.251891 0.351984 0.864569 O\n0.550990 0.783189 0.427244 O\n0.449010 0.216811 0.572756 O\n0.760457 0.992486 0.152599 O\n0.239543 0.007514 0.847401 O\n0.911549 0.769851 0.352248 O\n0.088451 0.230149 0.647752 O\n0.186449 0.615511 0.111971 O\n0.813551 0.384489 0.888029 O\n0.226430 0.668854 0.419406 O\n0.773570 0.331146 0.580594 O\n0.240365 0.932461 0.175355 O\n0.759635 0.067539 0.824645 O\n0.947004 0.290473 0.216966 O\n0.052996 0.709527 0.783034 O\n",
"nsites": 31,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Ni-O-P-Rb",
"density": 2.686504081651948,
"density_atomic": 0.08120977493582136,
"volume": 381.72744628954763,
"volume_molar": 7.415536817777405,
"formula_full": "Rb2 Ni1 P4 H8 O16",
"formula_reduced": "Rb2NiP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -200.35056047,
"energy_per_atom": -6.462921305483871,
"energy_above_hull": null,
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"energy_uncorrected": -186.81756047,
"band_gap": 5.172599999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.933000Z",
"spacegroup": 2
},
{
"id": "mp-1031414",
"created_at": "2022-09-04T14:40:17.746684Z",
"structure_string": "Mg6 Sn1 Bi1 O8\n1.0\n9.174796 0.000000 0.000000\n0.000000 4.650844 0.000000\n0.000000 0.000000 4.650844\nMg Sn Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.276752 0.000000 0.500000 Mg\n0.723248 0.000000 0.500000 Mg\n0.276752 0.500000 -0.000000 Mg\n0.723248 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Sn\n-0.000000 0.500000 0.500000 Bi\n0.277063 0.000000 0.000000 O\n0.722937 -0.000000 -0.000000 O\n0.276755 0.500000 0.500000 O\n0.723245 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sn",
"density": 5.03310546581876,
"density_atomic": 0.0806231980299376,
"volume": 198.4540478543007,
"volume_molar": 7.469488816064843,
"formula_full": "Mg6 Sn1 Bi1 O8",
"formula_reduced": "Mg6SnBiO8",
"formula_anonymous": "ABC6D8",
"energy": -93.2879456,
"energy_per_atom": -5.8304966,
"energy_above_hull": null,
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"energy_uncorrected": -87.7919456,
"band_gap": 0.1993,
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"updated_at": "2021-11-28T01:34:55.328000Z",
"spacegroup": 123
},
{
"id": "mp-1031034",
"created_at": "2022-09-04T14:40:21.523616Z",
"structure_string": "Li1 Mg6 Cr1 O8\n1.0\n8.567206 0.000000 0.000000\n0.000000 4.204381 0.000000\n0.000000 0.000000 4.204381\nLi Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246015 0.000000 0.500000 Mg\n0.753985 0.000000 0.500000 Mg\n0.246015 0.500000 0.000000 Mg\n0.753985 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.256885 0.000000 0.000000 O\n0.743115 0.000000 0.000000 O\n0.238633 0.500000 0.500000 O\n0.761367 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mg",
"Cr",
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],
"chemical_system": "Cr-Li-Mg-O",
"density": 3.6487144410937886,
"density_atomic": 0.10565173742292296,
"volume": 151.44095487944645,
"volume_molar": 5.6999921694552205,
"formula_full": "Li1 Mg6 Cr1 O8",
"formula_reduced": "LiMg6CrO8",
"formula_anonymous": "ABC6D8",
"energy": -106.3182033,
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"updated_at": "2021-11-28T01:35:01.622000Z",
"spacegroup": 123
},
{
"id": "mp-780880",
"created_at": "2022-09-04T14:40:26.159454Z",
"structure_string": "Rb8 Co4 O12\n1.0\n2.972585 -6.027939 0.000000\n2.972585 6.027939 0.000000\n0.000000 0.000000 13.345396\nRb Co O\n8 4 12\ndirect\n0.940982 0.059018 0.140449 Rb\n0.863454 0.136546 0.576306 Rb\n0.636546 0.363454 0.076306 Rb\n0.440982 0.559018 0.359551 Rb\n0.059018 0.940982 0.859551 Rb\n0.559018 0.440982 0.640449 Rb\n0.363454 0.636546 0.923694 Rb\n0.136546 0.863454 0.423694 Rb\n0.756562 0.243438 0.329310 Co\n0.256562 0.743438 0.170690 Co\n0.743438 0.256562 0.829310 Co\n0.243438 0.756562 0.670690 Co\n0.471078 0.028922 0.250000 O\n0.028922 0.471078 0.750000 O\n0.899333 0.100667 0.359881 O\n0.668384 0.331616 0.435921 O\n0.331616 0.668384 0.564079 O\n0.168384 0.831616 0.064079 O\n0.831616 0.168384 0.935921 O\n0.399333 0.600667 0.140119 O\n0.600667 0.399333 0.859881 O\n0.100667 0.899333 0.640119 O\n0.971078 0.528922 0.250000 O\n0.528922 0.971078 0.750000 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.859059383405978,
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"volume": 478.2605859866407,
"volume_molar": 12.000635703215142,
"formula_full": "Rb8 Co4 O12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 64
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{
"id": "mp-1042355",
"created_at": "2022-09-04T14:40:21.961065Z",
"structure_string": "Cr8 Si16 O48\n1.0\n5.100794 0.000000 0.000000\n0.000000 10.716667 0.000000\n0.000000 0.000000 18.425178\nCr Si O\n8 16 48\ndirect\n0.438149 0.544519 0.373249 Cr\n0.561851 0.455481 0.626751 Cr\n0.938149 0.455481 0.126751 Cr\n0.061851 0.544519 0.873249 Cr\n0.438149 0.044519 0.126751 Cr\n0.561851 0.955481 0.873249 Cr\n0.938149 0.955481 0.373249 Cr\n0.061851 0.044519 0.626751 Cr\n0.624966 0.168442 0.276396 Si\n0.769548 0.330257 0.973839 Si\n0.730452 0.330257 0.473839 Si\n0.875034 0.668442 0.723604 Si\n0.124966 0.831558 0.223604 Si\n0.375034 0.331558 0.776396 Si\n0.269548 0.169743 0.973839 Si\n0.769548 0.830257 0.526161 Si\n0.730452 0.830257 0.026161 Si\n0.875034 0.168442 0.776396 Si\n0.375034 0.831558 0.723604 Si\n0.624966 0.668442 0.223604 Si\n0.230452 0.669743 0.026161 Si\n0.124966 0.331558 0.276396 Si\n0.230452 0.169743 0.473839 Si\n0.269548 0.669743 0.526161 Si\n0.803163 0.043749 0.823679 O\n0.333717 0.547002 0.574983 O\n0.196837 0.956251 0.176321 O\n0.772216 0.861607 0.438864 O\n0.272216 0.638393 0.438864 O\n0.972712 0.716936 0.545037 O\n0.866041 0.133475 0.689483 O\n0.133959 0.366525 0.189483 O\n0.772216 0.361607 0.061136 O\n0.866041 0.633475 0.810517 O\n0.303163 0.956251 0.676321 O\n0.727784 0.861607 0.938864 O\n0.666283 0.452998 0.425017 O\n0.366041 0.366525 0.689483 O\n0.696837 0.543749 0.176321 O\n0.333717 0.047002 0.925017 O\n0.303163 0.456251 0.823679 O\n0.168838 0.219450 0.795122 O\n0.331162 0.219450 0.295122 O\n0.527288 0.216936 0.454963 O\n0.727784 0.361607 0.561136 O\n0.633959 0.133475 0.189483 O\n0.833717 0.952998 0.574983 O\n0.168838 0.719450 0.704878 O\n0.227784 0.638393 0.938864 O\n0.633959 0.633475 0.310517 O\n0.666283 0.952998 0.074983 O\n0.272216 0.138393 0.061136 O\n0.166283 0.047002 0.425017 O\n0.668838 0.280550 0.795122 O\n0.196837 0.456251 0.323679 O\n0.831162 0.280550 0.295122 O\n0.831162 0.780550 0.204878 O\n0.833717 0.452998 0.925017 O\n0.227784 0.138393 0.561136 O\n0.166283 0.547002 0.074983 O\n0.331162 0.719450 0.204878 O\n0.027288 0.283064 0.454963 O\n0.472712 0.283064 0.954963 O\n0.668838 0.780550 0.704878 O\n0.472712 0.783064 0.545037 O\n0.527288 0.716936 0.045037 O\n0.027288 0.783064 0.045037 O\n0.366041 0.866525 0.810517 O\n0.696837 0.043749 0.323679 O\n0.972712 0.216936 0.954963 O\n0.133959 0.866525 0.310517 O\n0.803163 0.543749 0.676321 O\n",
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],
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"volume": 1007.1849153714536,
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"formula_full": "Cr8 Si16 O48",
"formula_reduced": "Cr(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -597.53274946,
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"updated_at": "2021-11-28T01:34:47.154000Z",
"spacegroup": 61
},
{
"id": "mp-1207551",
"created_at": "2022-09-04T14:40:25.590748Z",
"structure_string": "Yb2 Mo2 O8\n1.0\n-2.612715 2.612715 5.687782\n2.612715 -2.612715 5.687782\n2.612715 2.612715 -5.687782\nYb Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.750000 0.250000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.589374 0.491467 0.409241 O\n0.082226 0.180133 0.590759 O\n0.508533 0.917774 0.097907 O\n0.819867 0.410626 0.902093 O\n0.241467 0.332226 0.402093 O\n0.930133 0.839374 0.597907 O\n0.667774 0.069867 0.909241 O\n0.160626 0.758533 0.090759 O\n",
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],
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"formula_full": "Yb2 Mo2 O8",
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"formula_anonymous": "ABC4",
"energy": -97.53000356,
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{
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