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{
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"results": [
{
"id": "mp-541104",
"created_at": "2022-09-04T14:43:59.047657Z",
"structure_string": "Na2 Mn6 F20\n1.0\n0.000000 6.708530 7.981256\n3.742068 0.000000 7.981256\n3.742068 6.708530 0.000000\nNa Mn F\n2 6 20\ndirect\n0.986117 0.013883 0.013883 Na\n0.236117 0.263883 0.263883 Na\n0.505385 0.494615 0.494615 Mn\n0.755385 0.744615 0.744615 Mn\n0.258176 0.242356 0.741234 Mn\n0.758234 0.741234 0.242356 Mn\n0.508766 0.491766 0.991824 Mn\n0.007644 0.991824 0.491766 Mn\n0.148857 0.124181 0.844630 F\n0.882332 0.844630 0.124181 F\n0.405370 0.367668 0.101143 F\n0.125819 0.101143 0.367668 F\n0.808635 0.199189 0.784056 F\n0.208119 0.784056 0.199189 F\n0.465944 0.041881 0.441365 F\n0.050811 0.441365 0.041881 F\n0.841859 0.654786 0.463866 F\n0.039489 0.463866 0.654786 F\n0.786134 0.210511 0.408141 F\n0.595214 0.408141 0.210511 F\n0.635407 0.630628 0.364427 F\n0.369537 0.364427 0.630628 F\n0.885573 0.880463 0.614593 F\n0.619372 0.614593 0.880463 F\n0.477446 0.024473 0.824874 F\n0.673207 0.824874 0.024473 F\n0.425126 0.576793 0.772554 F\n0.225527 0.772554 0.576793 F\n",
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],
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"volume": 400.7193167069438,
"volume_molar": 8.618529037357984,
"formula_full": "Na2 Mn6 F20",
"formula_reduced": "NaMn3F10",
"formula_anonymous": "AB3C10",
"energy": -175.02572433,
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"updated_at": "2021-11-28T01:36:28.416000Z",
"spacegroup": 43
},
{
"id": "mp-1311873",
"created_at": "2022-09-04T14:45:01.544189Z",
"structure_string": "Li8 Mn8 O16\n1.0\n5.135266 1.597809 -2.525053\n-1.645454 5.715153 -0.004232\n3.500736 1.082604 7.692707\nLi Mn O\n8 8 16\ndirect\n0.997341 0.498581 0.000170 Li\n0.501322 0.000416 0.500675 Li\n0.998481 0.498988 0.500654 Li\n0.502037 0.002745 0.000247 Li\n0.248137 0.749686 0.246577 Li\n0.750058 0.252232 0.751465 Li\n0.247023 0.250867 0.244472 Li\n0.753922 0.750167 0.754770 Li\n0.500406 0.500353 0.000098 Mn\n0.000084 0.000025 0.497267 Mn\n0.256454 0.745877 0.752728 Mn\n0.744685 0.252620 0.250296 Mn\n0.252478 0.248251 0.749808 Mn\n0.746291 0.750015 0.250094 Mn\n0.502449 0.497834 0.499280 Mn\n0.998695 0.000954 0.001541 Mn\n0.040340 0.504680 0.751586 O\n0.535064 0.006837 0.251209 O\n0.958730 0.494568 0.249513 O\n0.466608 0.992399 0.750179 O\n0.477015 0.497749 0.229781 O\n0.007036 0.970187 0.756777 O\n0.503646 0.523995 0.766527 O\n0.013929 0.007057 0.241542 O\n0.265752 0.264979 0.516663 O\n0.768076 0.769791 0.015257 O\n0.263630 0.738126 0.521010 O\n0.733788 0.266020 0.000388 O\n0.734493 0.734126 0.485014 O\n0.231166 0.231137 0.982482 O\n0.737505 0.261737 0.499347 O\n0.263359 0.736999 0.982582 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.1430015036307015,
"density_atomic": 0.10630724739102322,
"volume": 301.01428440053974,
"volume_molar": 5.664844973221007,
"formula_full": "Li8 Mn8 O16",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -235.25182743,
"energy_per_atom": -7.3516196071875,
"energy_above_hull": null,
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"energy_uncorrected": -210.91582743,
"band_gap": 0.8029999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.050000Z",
"spacegroup": 1
},
{
"id": "mp-1214361",
"created_at": "2022-09-04T14:42:17.104541Z",
"structure_string": "Ca4 Mn6 Si6 H6 O28\n1.0\n6.202882 0.000000 0.000000\n0.000000 9.083094 0.000000\n0.000000 3.774280 9.643896\nCa Mn Si H O\n4 6 6 6 28\ndirect\n0.250000 0.204301 0.179904 Ca\n0.750000 0.795699 0.820096 Ca\n0.250000 0.330018 0.812620 Ca\n0.750000 0.669982 0.187380 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.663979 0.004778 Si\n0.750000 0.336021 0.995222 Si\n0.250000 0.707463 0.698598 Si\n0.750000 0.292537 0.301402 Si\n0.250000 0.806732 0.311804 Si\n0.750000 0.193268 0.688196 Si\n0.250000 0.084679 0.662886 H\n0.750000 0.915321 0.337114 H\n0.250000 0.491848 0.236901 H\n0.750000 0.508152 0.763099 H\n0.250000 0.291175 0.485880 H\n0.750000 0.708825 0.514120 H\n0.250000 0.060978 0.883144 O\n0.750000 0.939022 0.116856 O\n0.465212 0.693099 0.336205 O\n0.534788 0.306901 0.663795 O\n0.965212 0.306901 0.663795 O\n0.034788 0.693099 0.336205 O\n0.250000 0.491174 0.141231 O\n0.750000 0.508826 0.858769 O\n0.469438 0.816158 0.668183 O\n0.530562 0.183842 0.331817 O\n0.969438 0.183842 0.331817 O\n0.030562 0.816158 0.668183 O\n0.250000 0.914013 0.409242 O\n0.750000 0.085987 0.590758 O\n0.250000 0.945608 0.153582 O\n0.750000 0.054392 0.846418 O\n0.250000 0.574186 0.627305 O\n0.750000 0.425814 0.372695 O\n0.250000 0.602613 0.870637 O\n0.750000 0.397387 0.129363 O\n0.250000 0.105189 0.562673 O\n0.750000 0.894811 0.437327 O\n0.477129 0.757676 0.003776 O\n0.522871 0.242324 0.996224 O\n0.977129 0.242324 0.996224 O\n0.022871 0.757676 0.003776 O\n0.250000 0.411511 0.436753 O\n0.750000 0.588489 0.563247 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 3.399875919799757,
"density_atomic": 0.09202168003390254,
"volume": 543.3502190090319,
"volume_molar": 6.544263001698436,
"formula_full": "Ca4 Mn6 Si6 H6 O28",
"formula_reduced": "Ca2Mn3Si3H3O14",
"formula_anonymous": "A2B3C3D3E14",
"energy": -384.63915786,
"energy_per_atom": -7.6927831572,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -355.39515786,
"band_gap": 1.7368000000000006,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.536000Z",
"spacegroup": 11
},
{
"id": "mp-1222067",
"created_at": "2022-09-04T14:39:29.819948Z",
"structure_string": "Mn4 Cr1 Co10 Ge5\n1.0\n16.475413 -2.033109 0.000000\n16.475413 2.033109 0.000000\n16.224522 0.000000 3.512499\nMn Cr Co Ge\n4 1 10 5\ndirect\n0.599823 0.599823 0.599823 Mn\n0.199948 0.199948 0.199948 Mn\n0.800052 0.800052 0.800052 Mn\n0.400177 0.400177 0.400177 Mn\n0.000000 0.000000 0.000000 Cr\n0.050095 0.050095 0.050095 Co\n0.850053 0.850053 0.850053 Co\n0.450064 0.450064 0.450064 Co\n0.650297 0.650297 0.650297 Co\n0.250020 0.250020 0.250020 Co\n0.349703 0.349703 0.349703 Co\n0.149947 0.149947 0.149947 Co\n0.749980 0.749980 0.749980 Co\n0.949905 0.949905 0.949905 Co\n0.549936 0.549936 0.549936 Co\n0.699753 0.699753 0.699753 Ge\n0.500000 0.500000 0.500000 Ge\n0.100083 0.100083 0.100083 Ge\n0.300247 0.300247 0.300247 Ge\n0.899917 0.899917 0.899917 Ge\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"Ge"
],
"chemical_system": "Co-Cr-Ge-Mn",
"density": 8.639463137973326,
"density_atomic": 0.08499371606398717,
"volume": 235.31151391172355,
"volume_molar": 7.085395296125487,
"formula_full": "Mn4 Cr1 Co10 Ge5",
"formula_reduced": "Mn4Cr(Co2Ge)5",
"formula_anonymous": "AB4C5D10",
"energy": -145.20901174,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.699000Z",
"spacegroup": 166
},
{
"id": "mp-1189023",
"created_at": "2022-09-04T14:40:59.277600Z",
"structure_string": "Cr8 Se12\n1.0\n3.175561 -5.500233 0.000000\n3.175561 5.500233 0.000000\n0.000000 0.000000 11.752889\nCr Se\n8 12\ndirect\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.011788 Cr\n0.333333 0.666667 0.511788 Cr\n0.333333 0.666667 0.988212 Cr\n0.666667 0.333333 0.488212 Cr\n0.673255 0.661053 0.620107 Se\n0.987799 0.326745 0.620107 Se\n0.338947 0.012201 0.620107 Se\n0.012201 0.338947 0.120107 Se\n0.326745 0.987799 0.120107 Se\n0.661053 0.673255 0.120107 Se\n0.326745 0.338947 0.379893 Se\n0.012201 0.673255 0.379893 Se\n0.661053 0.987799 0.379893 Se\n0.987799 0.661053 0.879893 Se\n0.673255 0.012201 0.879893 Se\n0.338947 0.326745 0.879893 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Cr-Se",
"density": 5.514733058750686,
"density_atomic": 0.048714002997455964,
"volume": 410.5595674624497,
"volume_molar": 12.36223752811794,
"formula_full": "Cr8 Se12",
"formula_reduced": "Cr2Se3",
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"energy": -135.34924359,
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"updated_at": "2021-11-28T01:35:11.243000Z",
"spacegroup": 163
},
{
"id": "mp-1234388",
"created_at": "2022-09-04T14:40:19.684249Z",
"structure_string": "Mg1 Fe6 O4 F8\n1.0\n-5.251409 5.517674 3.049146\n-0.314106 5.194972 -3.073439\n-4.930544 0.338088 -3.058486\nMg Fe O F\n1 6 4 8\ndirect\n0.837663 0.152400 0.671658 Mg\n0.845125 0.644604 0.665412 Fe\n0.653035 0.371391 0.263832 Fe\n0.339385 0.685246 0.639308 Fe\n0.184066 0.326993 0.377240 Fe\n0.487367 0.994001 0.999744 Fe\n0.038993 0.962927 0.040362 Fe\n0.340535 0.985302 0.340930 O\n0.662589 0.679028 0.007777 O\n0.015639 0.261294 0.719582 O\n0.015596 0.657701 0.307863 O\n0.651946 0.054329 0.616365 F\n0.330930 0.361382 0.954575 F\n0.329707 0.884893 0.891475 F\n0.939907 0.204552 0.290001 F\n0.645054 0.503878 0.581040 F\n0.026735 0.800333 0.741995 F\n0.365754 0.431428 0.429634 F\n0.689974 0.121648 0.044545 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
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"formula_full": "Mg1 Fe6 O4 F8",
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"energy": -129.59401707,
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{
"id": "mp-1202917",
"created_at": "2022-09-04T14:44:04.418822Z",
"structure_string": "Cs4 Pr4 S8 O48\n1.0\n19.787843 0.000000 0.000000\n0.000000 6.495970 0.000000\n0.000000 0.097890 9.061837\nCs Pr S O\n4 4 8 48\ndirect\n0.208692 0.355020 0.138825 Cs\n0.708692 0.644980 0.361175 Cs\n0.791308 0.644980 0.861175 Cs\n0.291308 0.355020 0.638825 Cs\n0.130808 0.861857 0.783720 Pr\n0.630808 0.138143 0.716280 Pr\n0.869192 0.138143 0.216280 Pr\n0.369192 0.861857 0.283720 Pr\n0.280054 0.872899 0.902776 S\n0.780054 0.127101 0.597224 S\n0.719946 0.127101 0.097224 S\n0.219946 0.872899 0.402776 S\n0.066303 0.298423 0.783326 S\n0.566303 0.701577 0.716674 S\n0.933697 0.701577 0.216674 S\n0.433697 0.298423 0.283326 S\n0.337309 0.890718 0.802965 O\n0.837309 0.109282 0.697035 O\n0.662691 0.109282 0.197035 O\n0.162691 0.890718 0.302965 O\n0.301210 0.860192 0.060706 O\n0.801210 0.139808 0.439294 O\n0.698790 0.139808 0.939294 O\n0.198790 0.860192 0.560706 O\n0.231046 0.050551 0.883378 O\n0.731046 0.949449 0.616622 O\n0.768954 0.949449 0.116622 O\n0.268954 0.050551 0.383378 O\n0.237422 0.683650 0.870548 O\n0.737422 0.316350 0.629452 O\n0.762578 0.316350 0.129452 O\n0.262578 0.683650 0.370548 O\n0.105776 0.496097 0.800875 O\n0.605776 0.503903 0.699125 O\n0.894224 0.503903 0.199125 O\n0.394224 0.496097 0.300875 O\n0.994958 0.334796 0.761316 O\n0.494958 0.665204 0.738684 O\n0.005042 0.665204 0.238684 O\n0.505042 0.334796 0.261316 O\n0.100408 0.193093 0.652530 O\n0.600408 0.806907 0.847470 O\n0.899592 0.806907 0.347470 O\n0.399592 0.193093 0.152530 O\n0.080831 0.158640 0.912844 O\n0.580831 0.841360 0.587156 O\n0.919169 0.841360 0.087156 O\n0.419169 0.158640 0.412844 O\n0.061065 0.886231 0.545789 O\n0.561065 0.113769 0.954211 O\n0.938935 0.113769 0.454211 O\n0.438935 0.886231 0.045789 O\n0.116246 0.699420 0.036247 O\n0.616246 0.300580 0.463753 O\n0.883754 0.300580 0.963753 O\n0.383754 0.699420 0.536247 O\n0.065588 0.264489 0.319108 O\n0.565588 0.735511 0.180892 O\n0.934412 0.735511 0.680892 O\n0.434412 0.264489 0.819108 O\n0.971730 0.795553 0.780819 O\n0.471730 0.204447 0.719181 O\n0.028270 0.204447 0.219181 O\n0.528270 0.795553 0.280819 O\n",
"nsites": 64,
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"elements": [
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"S",
"O"
],
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"density": 3.0218556803407983,
"density_atomic": 0.05494412499160162,
"volume": 1164.8197147517155,
"volume_molar": 10.960481691027937,
"formula_full": "Cs4 Pr4 S8 O48",
"formula_reduced": "CsPr(SO6)2",
"formula_anonymous": "ABC2D12",
"energy": -376.23219237,
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"updated_at": "2021-11-28T01:36:28.622000Z",
"spacegroup": 14
},
{
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