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{
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"results": [
{
"id": "mp-1040411",
"created_at": "2022-09-04T14:44:20.024378Z",
"structure_string": "Cs1 Hf1 Mg30 O31\n1.0\n8.664027 -0.000085 0.000008\n-0.000086 8.772126 0.000026\n0.000005 0.000030 8.770687\nCs Hf Mg O\n1 1 30 31\ndirect\n0.052258 0.000031 0.999988 Cs\n0.997284 0.000009 0.499988 Hf\n0.993988 0.500019 0.000001 Mg\n0.998220 0.500016 0.499999 Mg\n0.491089 0.000002 0.999998 Mg\n0.510870 1.000000 0.500003 Mg\n0.505653 0.499998 0.999999 Mg\n0.500843 0.499999 0.499999 Mg\n0.995911 0.262189 0.245417 Mg\n0.995912 0.262195 0.754576 Mg\n0.995933 0.737855 0.245418 Mg\n0.995927 0.737848 0.754574 Mg\n0.502362 0.252966 0.248871 Mg\n0.502364 0.252959 0.751128 Mg\n0.502376 0.747028 0.248871 Mg\n0.502377 0.747030 0.751128 Mg\n0.273933 0.999985 0.258305 Mg\n0.273930 0.999970 0.741684 Mg\n0.250843 0.500004 0.251600 Mg\n0.250842 0.499999 0.748401 Mg\n0.742046 0.000002 0.239942 Mg\n0.742058 0.000003 0.760096 Mg\n0.746874 0.500009 0.248399 Mg\n0.746872 0.500007 0.751602 Mg\n0.262612 0.266824 0.000007 Mg\n0.255661 0.258938 0.500002 Mg\n0.262619 0.733174 0.999997 Mg\n0.255686 0.741057 0.499996 Mg\n0.747327 0.252403 0.000003 Mg\n0.743247 0.256642 0.500002 Mg\n0.747332 0.747620 0.000003 Mg\n0.743270 0.743363 0.500000 Mg\n0.245236 0.999931 0.499997 O\n0.254992 0.499995 0.999996 O\n0.248639 0.499989 0.500005 O\n0.723737 0.999999 0.000006 O\n0.751883 0.000076 0.499993 O\n0.745227 0.500009 0.000000 O\n0.750231 0.500009 0.500001 O\n0.246777 0.249633 0.252065 O\n0.246765 0.249603 0.747954 O\n0.246804 0.750366 0.252034 O\n0.246797 0.750363 0.747953 O\n0.749330 0.252517 0.251227 O\n0.749337 0.252515 0.748776 O\n0.749327 0.747485 0.251247 O\n0.749327 0.747483 0.748754 O\n0.977959 0.999927 0.275008 O\n0.977953 0.999912 0.724981 O\n0.999405 0.500013 0.258972 O\n0.999407 0.500011 0.741028 O\n0.507041 0.999995 0.265195 O\n0.507043 0.000003 0.734810 O\n0.498633 0.499997 0.253758 O\n0.498630 0.499993 0.746242 O\n0.992461 0.281545 0.000003 O\n0.999267 0.245205 0.500005 O\n0.992469 0.718495 -0.000000 O\n0.999341 0.754799 0.499992 O\n0.504223 0.262174 0.999997 O\n0.499485 0.251448 0.500002 O\n0.504233 0.737820 0.000002 O\n0.499523 0.748548 0.499999 O\n",
"nsites": 63,
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"elements": [
"Cs",
"Hf",
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"O"
],
"chemical_system": "Cs-Hf-Mg-O",
"density": 3.827639088652795,
"density_atomic": 0.09451098267745121,
"volume": 666.5891964641563,
"volume_molar": 6.371895190797529,
"formula_full": "Cs1 Hf1 Mg30 O31",
"formula_reduced": "CsHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -391.03054060000005,
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"energy_uncorrected": -369.7335406,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.889000Z",
"spacegroup": 25
},
{
"id": "mp-19358",
"created_at": "2022-09-04T14:44:20.028342Z",
"structure_string": "Sm4 Mn8 O20\n1.0\n5.814199 0.000000 0.000000\n0.000000 7.505496 0.000000\n0.000000 0.000000 8.673770\nSm Mn O\n4 8 20\ndirect\n0.000000 0.360396 0.671496 Sm\n0.000000 0.639604 0.328504 Sm\n0.000000 0.860396 0.828504 Sm\n0.000000 0.139604 0.171496 Sm\n0.500000 0.089745 0.849789 Mn\n0.500000 0.910255 0.150211 Mn\n0.500000 0.589745 0.650211 Mn\n0.500000 0.410255 0.349789 Mn\n0.255481 0.500000 0.000000 Mn\n0.744519 0.000000 0.500000 Mn\n0.744519 0.500000 0.000000 Mn\n0.255481 0.000000 0.500000 Mn\n0.244492 0.897792 0.293156 O\n0.244492 0.102208 0.706844 O\n0.755508 0.397792 0.206844 O\n0.755508 0.602208 0.793156 O\n0.755508 0.102208 0.706844 O\n0.755508 0.897792 0.293156 O\n0.244492 0.602208 0.793156 O\n0.244492 0.397792 0.206844 O\n0.500000 0.348391 0.933553 O\n0.500000 0.651609 0.066447 O\n0.500000 0.848391 0.566447 O\n0.500000 0.151609 0.433553 O\n0.274232 0.000000 0.000000 O\n0.725768 0.500000 0.500000 O\n0.725768 0.000000 0.000000 O\n0.274232 0.500000 0.500000 O\n0.000000 0.160315 0.445588 O\n0.000000 0.839685 0.554412 O\n0.000000 0.660315 0.054412 O\n0.000000 0.339685 0.945588 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sm",
"density": 5.9704689818571675,
"density_atomic": 0.08454205233096647,
"volume": 378.5098553643568,
"volume_molar": 7.123248837660618,
"formula_full": "Sm4 Mn8 O20",
"formula_reduced": "SmMn2O5",
"formula_anonymous": "AB2C5",
"energy": -275.24281509,
"energy_per_atom": -8.6013379715625,
"energy_above_hull": null,
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"energy_uncorrected": -248.15881509,
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"updated_at": "2021-11-28T01:36:29.089000Z",
"spacegroup": 55
},
{
"id": "mp-1175295",
"created_at": "2022-09-04T14:44:20.032807Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.439210 7.838564 0.000000\n-1.439210 7.838564 0.000000\n0.000000 6.647893 9.665499\nLi Mn Co O\n7 4 1 12\ndirect\n0.665737 0.665737 0.750094 Li\n0.000715 0.000715 0.250282 Li\n0.333160 0.333160 0.755784 Li\n0.673526 0.673526 0.243327 Li\n0.995628 0.995628 0.753816 Li\n0.332060 0.332060 0.246218 Li\n0.333482 0.333482 0.999714 Li\n0.994171 0.994171 0.003295 Mn\n0.672212 0.672212 0.997086 Mn\n0.331071 0.331071 0.501018 Mn\n0.001779 0.001779 0.499635 Mn\n0.667115 0.667115 0.499268 Co\n0.502625 0.502625 0.886588 O\n0.836064 0.836064 0.383599 O\n0.156945 0.156945 0.893289 O\n0.506356 0.506356 0.381455 O\n0.813259 0.813259 0.886888 O\n0.171635 0.171635 0.384341 O\n0.827464 0.827464 0.617681 O\n0.164342 0.164342 0.113326 O\n0.497177 0.497177 0.617961 O\n0.852976 0.852976 0.113304 O\n0.161147 0.161147 0.614974 O\n0.509364 0.509364 0.107057 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.953878706023029,
"density_atomic": 0.11005158182864475,
"volume": 218.07955507054027,
"volume_molar": 5.472107406304022,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.49924493,
"energy_per_atom": -6.895801872083333,
"energy_above_hull": null,
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"energy_uncorrected": -148.94524493,
"band_gap": 0.7254,
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"total_magnetization": 16.0008662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.127000Z",
"spacegroup": 8
},
{
"id": "mp-10342",
"created_at": "2022-09-04T14:44:20.044250Z",
"structure_string": "Tm6 Re1 O12\n1.0\n4.155746 -4.850119 0.000000\n4.155746 4.850119 0.000000\n-1.504767 0.000000 6.207218\nTm Re O\n6 1 12\ndirect\n0.682523 0.856110 0.389975 Tm\n0.389975 0.682523 0.856110 Tm\n0.856110 0.389975 0.682523 Tm\n0.317477 0.143890 0.610025 Tm\n0.610025 0.317477 0.143890 Tm\n0.143890 0.610025 0.317477 Tm\n0.000000 0.000000 0.000000 Re\n0.430192 0.589937 0.177342 O\n0.177342 0.430192 0.589937 O\n0.589937 0.177342 0.430192 O\n0.569808 0.410063 0.822658 O\n0.822658 0.569808 0.410063 O\n0.410063 0.822658 0.569808 O\n0.922307 0.038437 0.701536 O\n0.961563 0.298464 0.077693 O\n0.298464 0.077693 0.961563 O\n0.077693 0.961563 0.298464 O\n0.038437 0.701536 0.922307 O\n0.701536 0.922307 0.038437 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Tm",
"Re",
"O"
],
"chemical_system": "O-Re-Tm",
"density": 9.236323269406759,
"density_atomic": 0.07593206610389847,
"volume": 250.22366669177876,
"volume_molar": 7.930958643690606,
"formula_full": "Tm6 Re1 O12",
"formula_reduced": "Tm6ReO12",
"formula_anonymous": "AB6C12",
"energy": -168.66302743,
"energy_per_atom": -8.877001443684211,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:37.120000Z",
"spacegroup": 148
},
{
"id": "mp-860838",
"created_at": "2022-09-04T14:44:20.045126Z",
"structure_string": "Li2 Cr5 Si4 O14\n1.0\n7.614092 0.000000 0.000000\n-3.258249 7.358836 0.000000\n-1.527969 -0.780535 5.371152\nLi Cr Si O\n2 5 4 14\ndirect\n0.451929 0.233021 0.107855 Li\n0.548071 0.766979 0.892145 Li\n0.000000 0.000000 0.000000 Cr\n0.812091 0.080064 0.384261 Cr\n0.710308 0.664247 0.574279 Cr\n0.289692 0.335753 0.425721 Cr\n0.187909 0.919936 0.615739 Cr\n0.856150 0.494435 0.223238 Si\n0.396785 0.795552 0.209334 Si\n0.603215 0.204448 0.790666 Si\n0.143850 0.505565 0.776762 Si\n0.569816 0.884877 0.170263 O\n0.954040 0.781475 0.347540 O\n0.276078 0.536900 0.017379 O\n0.726493 0.408151 0.324726 O\n0.271115 0.027173 0.187163 O\n0.444687 0.707867 0.408493 O\n0.011408 0.306655 0.229123 O\n0.988592 0.693345 0.770877 O\n0.555313 0.292133 0.591507 O\n0.728885 0.972827 0.812837 O\n0.273507 0.591849 0.675274 O\n0.723922 0.463100 0.982621 O\n0.045960 0.218525 0.652460 O\n0.430184 0.115123 0.829737 O\n",
"nsites": 25,
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"elements": [
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"Cr",
"Si",
"O"
],
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"density": 3.3668505411736382,
"density_atomic": 0.08307021252609062,
"volume": 300.9502352259906,
"volume_molar": 7.249458713144104,
"formula_full": "Li2 Cr5 Si4 O14",
"formula_reduced": "Li2Cr5(Si2O7)2",
"formula_anonymous": "A2B4C5D14",
"energy": -158.69704917,
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"updated_at": "2021-11-28T01:36:37.153000Z",
"spacegroup": 2
},
{
"id": "mp-1079888",
"created_at": "2022-09-04T14:44:20.969309Z",
"structure_string": "Ti4 Se4\n1.0\n12.904207 -1.794847 0.000000\n12.904207 1.794847 0.000000\n12.654561 0.000000 3.098726\nTi Se\n4 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.914369 0.914369 0.914369 Ti\n0.085631 0.085631 0.085631 Ti\n0.792533 0.792533 0.792533 Se\n0.207467 0.207467 0.207467 Se\n0.624174 0.624174 0.624174 Se\n0.375826 0.375826 0.375826 Se\n",
"nsites": 8,
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],
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"volume": 143.53966434747986,
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"formula_full": "Ti4 Se4",
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"updated_at": "2021-11-28T01:36:37.298000Z",
"spacegroup": 166
},
{
"id": "mp-639863",
"created_at": "2022-09-04T14:44:20.431091Z",
"structure_string": "Ce4 Ga4 Pd8\n1.0\n5.759232 0.000000 0.000000\n0.000000 7.093350 0.000000\n0.000000 0.000000 7.651341\nCe Ga Pd\n4 4 8\ndirect\n0.844549 0.250000 0.465698 Ce\n0.155451 0.750000 0.534302 Ce\n0.344549 0.750000 0.034302 Ce\n0.655451 0.250000 0.965698 Ce\n0.652925 0.750000 0.381909 Ga\n0.347075 0.250000 0.618091 Ga\n0.847075 0.750000 0.881909 Ga\n0.152925 0.250000 0.118091 Ga\n0.913461 0.550465 0.179247 Pd\n0.586539 0.949535 0.679247 Pd\n0.586539 0.550465 0.679247 Pd\n0.413461 0.449535 0.320753 Pd\n0.413461 0.050465 0.320753 Pd\n0.913461 0.949535 0.179247 Pd\n0.086539 0.050465 0.820753 Pd\n0.086539 0.449535 0.820753 Pd\n",
"nsites": 16,
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"elements": [
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"volume": 312.57448241505995,
"volume_molar": 11.764797069297725,
"formula_full": "Ce4 Ga4 Pd8",
"formula_reduced": "CeGaPd2",
"formula_anonymous": "ABC2",
"energy": -90.20104204,
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"spacegroup": 62
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{
"id": "mp-767668",
"created_at": "2022-09-04T14:44:20.435295Z",
"structure_string": "Li9 Fe5 Si2 O16\n1.0\n11.612178 0.000000 0.000000\n0.000000 5.078104 0.000000\n0.000000 1.706217 4.838345\nLi Fe Si O\n9 5 2 16\ndirect\n0.384214 0.000000 0.000000 Li\n0.124924 0.000000 0.000000 Li\n0.257961 0.500000 0.000000 Li\n0.875076 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.615786 0.000000 0.000000 Li\n0.742039 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.261077 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.129481 0.500000 0.500000 Fe\n0.738923 0.000000 0.500000 Fe\n0.870519 0.500000 0.500000 Fe\n0.383105 0.500000 0.500000 Si\n0.616895 0.500000 0.500000 Si\n0.374984 0.720416 0.710284 O\n0.127652 0.757840 0.731166 O\n0.266914 0.729547 0.278493 O\n0.000000 0.742263 0.266758 O\n0.266914 0.270453 0.721507 O\n0.872348 0.757840 0.731166 O\n0.374984 0.279584 0.289716 O\n0.000000 0.257737 0.733242 O\n0.625016 0.720416 0.710284 O\n0.733086 0.729547 0.278493 O\n0.127652 0.242160 0.268834 O\n0.733086 0.270453 0.721507 O\n0.872348 0.242160 0.268834 O\n0.500000 0.706557 0.288519 O\n0.625016 0.279584 0.289716 O\n0.500000 0.293443 0.711481 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 285.306790356782,
"volume_molar": 5.369242660351099,
"formula_full": "Li9 Fe5 Si2 O16",
"formula_reduced": "Li9Fe5(SiO8)2",
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"energy": -221.08152095,
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"updated_at": "2021-11-28T01:36:39.399000Z",
"spacegroup": 10
},
{
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{
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{
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}